2-{[(benzyloxy)carbonyl]amino}-4-methoxybutanoic acid

• ChemBase ID: 248326
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: C(=O)(NC(C(=O)O)CCOC)OCc1ccccc1
• Canonical SMILES: COCCC(C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C13H17NO5/c1-18-8-7-11(12(15)16)14-13(17)19-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)
• InChIKey: DBKHJKCXWQXWNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-4-methoxybutanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}-4-methoxybutanoic acid
• Synonyms: 2-{[(benzyloxy)carbonyl]amino}-4-methoxybutanoic acid

Database IDs

• MDL Number: MFCD17083835
• PubChem SID: 164304236
• PubChem CID: 62479111

CALCULATED PROPERTIES

• Acid pKa: 3.7730114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4881901
• LogD (pH = 7.4): -2.0344934
• Log P: 1.2400758
• Molar Refractivity: 67.3376 cm^3
• Polarizability: 26.394033 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.877

Product Information

• Purity: 95%