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

• ChemBase ID: 302118
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: CC(C)[C@H](C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: CC([C@H](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)/t11-/m1/s1
• InChIKey: CANZBRDGRHNSGZ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoic acid
• Synonyms: N-Cbz-D-valine; Z-D-Val-OH; N-Benzyloxycarbonyl-D-valine; N-苄氧羰基-D-缬氨酸

Database IDs

• CAS Number: 1685-33-2
• MDL Number: MFCD00065703
• Beilstein Number: 2056616

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

Physical Property

• Melting Point: 58-60°C
• Optical Rotation: +3.8 (c=2 in acetic acid)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%