(2S)-3-phenyl-2-[2-(phenylformamido)acetamido]propanoic acid

• ChemBase ID: 111832
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CNC(=O)c1ccccc1
• InChI: InChI=1S/C18H18N2O4/c21-16(12-19-17(22)14-9-5-2-6-10-14)20-15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m0/s1
• InChIKey: CCLJGZGVIQBNDH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-[2-(phenylformamido)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-[2-(phenylformamido)acetamido]propanoic acid
• Synonyms: HIPPURYL-L-PHENYLALANINE; Hippuryl-Phe; N-Benzoyl-Gly-Phe; Hippuryl-L-phenylalanine

Database IDs

• CAS Number: 744-59-2
• EC Number: 212-016-7
• MDL Number: MFCD00037265
• Beilstein Number: 2167818
• PubChem SID: 24895770; 162096790
• PubChem CID: 6994977

CALCULATED PROPERTIES

• Acid pKa: 3.6460073
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.20560631
• LogD (pH = 7.4): -1.6810744
• Log P: 1.6453528
• Molar Refractivity: 88.0341 cm^3
• Polarizability: 33.70345 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• 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

DETAILS

MP Biomedicals - 05221219

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H6875

Substrates
Substrate for carboxypeptidase A