2-[(2-Nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
Basic information
- CAS
2688-22-4- Standard SMILES
O=C(O)C(Cc1ccccc1)NSc1ccccc1[N+](=O)[O-]- InChIKey
JPFBMBJXDGJTDF-UHFFFAOYSA-N- Molecular formula
- C15H14N2O4S
- Average molar mass
- 318.3 g/mol
- Monoisotopic mass
- 318.06742793
Names & identifiers
- Preferred name
- 2-[(2-Nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
- IUPAC
- 2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
- English name
- NPS-PHE-OH DCHA
- Molecular formula
- C15H14N2O4S
- Molecular weight
- 318.35
Names & synonyms
2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acidNSC287502SCHEMBL1158294DTXSID201244821AKOS024386318NSC-287502N-Cyclohexylcyclohexanamine;(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid5966-53-0N-[(2-Nitrophenyl)sulfanyl]phenylalanineST51037371Alanine, N-[(o-nitrophenyl)thio]-3-phenyl-, DL-2-[(2-nitrophenylthio)amino]-3-phenylpropanoic acid
Show more names
Nps-Phe-OHNPS-PHE-OH DCHANPS-PHENYLALANINE DCHAL-Phenylalanine, N-[(2-nitrophenyl)thio]-O-NPS-L-PHENYLALANINE DICYCLOHEXYLAMINE SALTN-O-nitrophenylsulfenyl-L-*phenylalanine dchaN-O-NPS-L-PHENYLALANINE DICYCLOHEXYLAMMONIUM SALT2-[[(2-nitrophenyl)thio]amino]-3-phenyl-propionic acid2-[(2-nitrophenyl)sulfanylamino]-3-phenyl-propanoic acid
2-{[(2-Nitrophenyl)sulfanyl]amino}-3-phenylpropanoic acid
Database identifiers
- CAS
2688-22-4、5966-53-0- PubChem CID
- 324003
- DTXSID
DTXSID201244821
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 382
Physicochemical properties
- Boiling point
- 519.484 · 519.484±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.398 · 1.398±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 20 °C · −20°C
- form
- crystalline
- pka
- 3.593 · 3.593±0.10(predicted)
- color
- yellow
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
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Compound notes
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