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

• ChemBase ID: 156564
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: CCCC(C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: CCCC(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)
• InChIKey: NSJDRLWFFAWSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}pentanoic acid
• Synonyms: Z-DL-norvaline; Z-DL-Nva-OH; Z-DL-正缬氨酸

Database IDs

• CAS Number: 21691-43-0
• MDL Number: MFCD00020434
• Beilstein Number: 3967223
• PubChem SID: 162250701; 24890372
• PubChem CID: 263473

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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Grade: purum
• Empirical Formula (Hill Notation): C13H17NO4