(2S)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-4-methylpentanoic acid

• ChemBase ID: 153490
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)CNC(=O)OCc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CNC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C16H22N2O5/c1-11(2)8-13(15(20)21)18-14(19)9-17-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/t13-/m0/s1
• InChIKey: MRRLFGAIRAUOCS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-4-methylpentanoic acid
• Synonyms: Z-Gly-Leu

Database IDs

• CAS Number: 1421-69-8
• EC Number: 215-825-3
• MDL Number: MFCD00038302
• PubChem SID: 162247629
• PubChem CID: 96816

CALCULATED PROPERTIES

• Acid pKa: 3.758025
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.01001821
• LogD (pH = 7.4): -1.5484309
• Log P: 1.7327265
• Molar Refractivity: 82.6544 cm^3
• Polarizability: 32.428944 Å^3
• Polar Surface Area: 104.73 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

Product Information

• Empirical Formula (Hill Notation): C16H22N2O5