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

• ChemBase ID: 131333
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: CC(C)C[C@H](C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m1/s1
• InChIKey: USPFMEKVPDBMCG-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid
• Synonyms: Z-D-Leu-OH; N-Cbz-D-leucine; Z-D-leucine; Z-D-Leu-OH; N-Benzyloxycarbonyl-D-leucine; N-苄氧羰基-D-亮氨酸; Z-D-亮氨酸; N-苄氧羰基-D-亮胺酸

Database IDs

• CAS Number: 28862-79-5
• MDL Number: MFCD00066068
• Beilstein Number: 4354627; 2057659
• PubChem SID: 162225611; 24890340
• PubChem CID: 7000099

CALCULATED PROPERTIES

• Acid pKa: 3.9644194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.294339
• LogD (pH = 7.4): -0.34111154
• Log P: 2.8380096
• Molar Refractivity: 69.8509 cm^3
• Polarizability: 27.495182 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: +16 (c=2 in ethanol)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (TLC); 95%
• Empirical Formula (Hill Notation): C14H19NO4

DETAILS

Sigma Aldrich - 96705

Packaging
5 g in poly bottle