(2S)-5-carbamimidamido-2-[2-(phenylformamido)acetamido]pentanoic acid

• ChemBase ID: 155566
• Molecular Formular: C15H21N5O4
• Molecular Mass: 335.35834
• Monoisotopic Mass: 335.15935418
• SMILES: c1ccc(cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=N)N)CNC(=O)c1ccccc1
• InChI: InChI=1S/C15H21N5O4/c16-15(17)18-8-4-7-11(14(23)24)20-12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)/t11-/m0/s1
• InChIKey: GFLCPYUSPYXNBV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-[2-(phenylformamido)acetamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-[2-(phenylformamido)acetamido]pentanoic acid
• Synonyms: N-Benzoyl-Gly-Arg; Hippuryl-Arg

Database IDs

• CAS Number: 744-46-7
• EC Number: 212-015-1
• MDL Number: MFCD00055706
• PubChem SID: 162249704; 24895502
• PubChem CID: 96815

CALCULATED PROPERTIES

• Acid pKa: 3.3176842
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -2.568501
• LogD (pH = 7.4): -2.5661778
• Log P: -2.5661793
• Molar Refractivity: 96.8409 cm^3
• Polarizability: 32.727848 Å^3
• Polar Surface Area: 157.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

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

Product Information

• Empirical Formula (Hill Notation): C15H21N5O4

DETAILS

Sigma Aldrich - H2508

Substrates
Substrate for carboxypeptidase B and carboxypeptidase N.