4-{[(1S)-1-[(4-nitrophenyl)carbamoyl]-2-phenylethyl]carbamoyl}butanoic acid

• ChemBase ID: 102469
• Molecular Formular: C20H21N3O6
• Molecular Mass: 399.39724
• Monoisotopic Mass: 399.14303541
• SMILES: OC(=O)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)CCCC(=O)O
• InChI: InChI=1S/C20H21N3O6/c24-18(7-4-8-19(25)26)22-17(13-14-5-2-1-3-6-14)20(27)21-15-9-11-16(12-10-15)23(28)29/h1-3,5-6,9-12,17H,4,7-8,13H2,(H,21,27)(H,22,24)(H,25,26)/t17-/m0/s1
• InChIKey: LFZGBNATHRHOKZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1S)-1-[(4-nitrophenyl)carbamoyl]-2-phenylethyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[(1S)-1-[(4-nitrophenyl)carbamoyl]-2-phenylethyl]carbamoyl}butanoic acid
• Synonyms: Glutaryl-L-phenylalanine 4-nitroanilide; N-GLUTARYL-L-PHENYLALANINE-p-NITROANILIDE; N-Glutaryl-L-phenylalanine p-nitroanilide

Database IDs

• CAS Number: 5800-34-0
• EC Number: 227-351-4
• MDL Number: MFCD00038362
• Beilstein Number: 2919832
• PubChem SID: 162089821; 24895096
• PubChem CID: 111098

CALCULATED PROPERTIES

• Acid pKa: 4.008139
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0385069
• LogD (pH = 7.4): -0.6142168
• Log P: 2.5401793
• Molar Refractivity: 105.6564 cm^3
• Polarizability: 39.514893 Å^3
• Polar Surface Area: 141.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C