(2S)-4-carbamoyl-2-{[(2-nitrophenyl)sulfanyl]amino}butanoic acid

• ChemBase ID: 102668
• Molecular Formular: C11H13N3O5S
• Molecular Mass: 299.30302
• Monoisotopic Mass: 299.05759153
• SMILES: NC(=O)CC[C@H](NSc1c(cccc1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NSc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O5S/c12-10(15)6-5-7(11(16)17)13-20-9-4-2-1-3-8(9)14(18)19/h1-4,7,13H,5-6H2,(H2,12,15)(H,16,17)/t7-/m0/s1
• InChIKey: NBRYAVKKYCYBRR-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-{[(2-nitrophenyl)sulfanyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-{[(2-nitrophenyl)sulfanyl]amino}butanoic acid
• Synonyms: N-o-NPS-L-GLUTAMINE

Database IDs

• CAS Number: 7685-73-6
• PubChem SID: 162089988
• PubChem CID: 6454804

CALCULATED PROPERTIES

• Acid pKa: 2.0467157
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4705256
• LogD (pH = 7.4): -2.6185997
• Log P: -0.6092064
• Molar Refractivity: 81.3575 cm^3
• Polarizability: 27.829605 Å^3
• Polar Surface Area: 138.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02102527

Yellow crystals