2-{2-[(carboxymethyl)amino]-3-phenylpropanamido}-4-methylpentanoic acid

• ChemBase ID: 132071
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: CC(C)CC(C(=O)O)NC(=O)C(Cc1ccccc1)NCC(=O)O
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)C(Cc1ccccc1)NCC(=O)O)C
• InChI: InChI=1S/C17H24N2O5/c1-11(2)8-14(17(23)24)19-16(22)13(18-10-15(20)21)9-12-6-4-3-5-7-12/h3-7,11,13-14,18H,8-10H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: JETREHBNPJNSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(carboxymethyl)amino]-3-phenylpropanamido}-4-methylpentanoic acid
• IUPAC Traditional name: 2-{2-[(carboxymethyl)amino]-3-phenylpropanamido}-4-methylpentanoic acid
• Synonyms: N-Carboxymethyl-Phe-Leu

Database IDs

• CAS Number: 81109-85-5
• PubChem SID: 162226348
• PubChem CID: 4356

CALCULATED PROPERTIES

• Acid pKa: 2.9560254
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.3831787
• LogD (pH = 7.4): -4.087022
• Log P: -0.99331355
• Molar Refractivity: 86.9465 cm^3
• Polarizability: 34.394226 Å^3
• Polar Surface Area: 115.73 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