(2S)-2-{[(benzyloxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 796618
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C(=O)([C@H](CCC)NC(=O)OCc1ccccc1)O
• Canonical SMILES: CCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C13H17NO4/c1-2-6-11(12(15)16)14-13(17)18-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1
• InChIKey: NSJDRLWFFAWSFP-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}pentanoic acid
• Synonyms: (S)-2-(((Benzyloxy)carbonyl)aMino)pentanoic acid

Database IDs

• CAS Number: 21691-44-1

CALCULATED PROPERTIES

• Acid pKa: 3.9003305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.94561386
• LogD (pH = 7.4): -0.6624299
• Log P: 2.5509906
• Molar Refractivity: 65.3023 cm^3
• Polarizability: 25.662024 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%