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

• ChemBase ID: 102113
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: CC(C)C(NC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: CC(C(C(=O)O)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: CANZBRDGRHNSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoic acid
• Synonyms: N-CBZ-DL-VALINE; Z-DL-valine; Z-DL-Val-OH; 2-(((Benzyloxy)carbonyl)amino)-3-methylbutanoic acid; Z-DL-缬氨酸

Database IDs

• CAS Number: 3588-63-4
• EC Number: 222-727-4
• MDL Number: MFCD00065127
• Beilstein Number: 4692769
• PubChem SID: 24890394; 162088592
• PubChem CID: 97743

CALCULATED PROPERTIES

• Acid pKa: 3.8966515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8624718
• LogD (pH = 7.4): -0.7439233
• Log P: 2.4713948
• Molar Refractivity: 65.1729 cm^3
• Polarizability: 25.662024 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Risk Statements: 52/53
• Safety Statements: 61
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; 95+%
• Empirical Formula (Hill Notation): C13H17NO4

DETAILS

MP Biomedicals - 02100205

Crystalline