Fmoc-Val-Ala-pAB-PNP CAS#: 1394238-92-6; ChemWhat Code: 1410037

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameFmoc-Val-Ala-pAB-PNP
IUPAC Name[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
Molecular StructureStructure of Fmoc-Val-Ala-pAB-PNP CAS 1394238-92-6
CAS Registry Number 1394238-92-6
EINECS NumberNo data available
MDL NumberMFCD28557283
Beilstein Registry NumberNo data available
Synonyms(9H-fluoren-9-yl)methyl ((S)-3-methyl-1-(((S)-1-((4-((((4-nitrophenoxy)carbonyl)oxy)methyl)phenyl)amino)-1-oxopropan-2-yl)amino)-1-oxobutan-2-yl)carbamate
Molecular FormulaC37H36N4O9
Molecular Weight680.703
InChIInChI=1S/C30H33N3O5/c1-18(2)27(29(36)31-19(3)28(35)32-21-14-12-20(16-34)13-15-21)33-30(37)38-17-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,18-19,26-27,34H,16-17H2,1-3H3,(H,31,36)(H,32,35)(H,33,37)/t19-,27-/m0/s1
InChI KeyPIEQFKSWCKVBTP-PPHZAIPVSA-N
Canonical SMILESC[C@@H](C(=O)Nc1ccc(cc1)CO)NC(=O)[C@H](C(C)C)NC(=O)OCC2c3ccccc3-c4c2cccc4
Patent Information
No data available

Physical Data

AppearanceWhite to off-white powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C
162 – 163

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1H100.6
Chemical shifts, Spectrum13C
Chemical shifts1Hdimethylsulfoxide-d6400
Chemical shifts13Cdimethylsulfoxide-d6100
Description (Mass Spectrometry)
liquid chromatography mass spectrometry (LCMS), spectrum
high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Fmoc-Val-Ala-pAB-PNP CAS 1394238-92-6
Route of Synthesis (ROS) of Fmoc-Val-Ala-pAB-PNP CAS 1394238-92-6
ConditionsYield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 4h;92%
With N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide at 20℃; Inert atmosphere;74%
With N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide at 20℃; Inert atmosphere;74%

Safety and Hazards

GHS Hazard StatementsNot Classified
For more detailed information, please visit?ECHA C&L website
Source: European Chemicals Agency (ECHA)
License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
License URL: https://echa.europa.eu/web/guest/legal-notice
Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate
URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446
Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight680.714
logP6.332
HBA9
HBD3
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)177.88
Rotatable Bond (RotB)18
Matching Veber Rules0
Use Pattern
Fmoc-Val-Ala-pAB-PNP CAS#: 1394238-92-6 Often used as amino acids.

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