6-amino-2-[2-(phenylformamido)acetamido]hexanoic acid

• ChemBase ID: 133265
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: c1ccc(cc1)C(=O)NCC(=O)NC(CCCCN)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)O)NC(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C15H21N3O4/c16-9-5-4-8-12(15(21)22)18-13(19)10-17-14(20)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,16H2,(H,17,20)(H,18,19)(H,21,22)
• InChIKey: LRCZLURYHGISRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[2-(phenylformamido)acetamido]hexanoic acid
• IUPAC Traditional name: 6-amino-2-[2-(phenylformamido)acetamido]hexanoic acid
• Synonyms: N-Benzoyl-Gly-Lys; Hippuryl-Lys; N-Benzoyl-Gly-D-Lys; Hippuryl-D-Lys

Database IDs

• CAS Number: 740-63-6; 108392-04-7
• MDL Number: MFCD00069950; MFCD00038208
• PubChem SID: 24895630; 162227542; 24895759
• PubChem CID: 98208

CALCULATED PROPERTIES

• Acid pKa: 3.4148664
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.4084044
• LogD (pH = 7.4): -2.4061263
• Log P: -2.4057958
• Molar Refractivity: 80.7273 cm^3
• Polarizability: 31.192606 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 9
• 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

Sigma Aldrich - H6750

Substrates
Substrate for carboxypeptidase B and carboxypeptidase N.