2-(3-{[(benzyloxy)carbonyl]amino}propanamido)-3-methylbutanoic acid

• ChemBase ID: 155342
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: CC(C)C(C(=O)O)NC(=O)CCNC(=O)OCc1ccccc1
• Canonical SMILES: CC(C(C(=O)O)NC(=O)CCNC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C16H22N2O5/c1-11(2)14(15(20)21)18-13(19)8-9-17-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: XFMVOOGGOCFBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(benzyloxy)carbonyl]amino}propanamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(3-{[(benzyloxy)carbonyl]amino}propanamido)-3-methylbutanoic acid
• Synonyms: Z-β-Ala-Val

Database IDs

• CAS Number: 61058-48-8
• MDL Number: MFCD00056145
• PubChem SID: 162249480; 24892676
• PubChem CID: 294931

CALCULATED PROPERTIES

• Acid pKa: 3.6579585
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2362961
• LogD (pH = 7.4): -1.7188025
• Log P: 1.6031243
• Molar Refractivity: 82.6758 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
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C16H22N2O5