3-{[(1S)-1-[(4-nitrophenyl)carbamoyl]-2-phenylethyl]carbamoyl}propanoic acid

• ChemBase ID: 102764
• Molecular Formular: C19H19N3O6
• Molecular Mass: 385.37066
• Monoisotopic Mass: 385.12738534
• SMILES: OC(=O)CCC(=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)CCC(=O)O
• InChI: InChI=1S/C19H19N3O6/c23-17(10-11-18(24)25)21-16(12-13-4-2-1-3-5-13)19(26)20-14-6-8-15(9-7-14)22(27)28/h1-9,16H,10-12H2,(H,20,26)(H,21,23)(H,24,25)/t16-/m0/s1
• InChIKey: KNBLWBFJHZHYFG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S)-1-[(4-nitrophenyl)carbamoyl]-2-phenylethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[(1S)-1-[(4-nitrophenyl)carbamoyl]-2-phenylethyl]carbamoyl}propanoic acid
• Synonyms: N-SUCCINYL-L-PHENYLALANINE-p-NITROANILIDE; N-Succinyl-L-phenylalanine-p-nitroanilide

Database IDs

• CAS Number: 2440-62-2
• EC Number: 219-472-6
• MDL Number: MFCD00047721
• PubChem SID: 24899530; 162088749
• PubChem CID: 7408160

CALCULATED PROPERTIES

• Acid pKa: 3.9163108
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.50563174
• LogD (pH = 7.4): -1.1094905
• Log P: 2.0956104
• Molar Refractivity: 101.0554 cm^3
• Polarizability: 37.686 Å^3
• Polar Surface Area: 141.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02102974

Crystalline
Substrate for chymotrypsin

Sigma Aldrich - S2628

Substrates
Reported to be a substrate for chymotrypsin.