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

• ChemBase ID: 157818
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: CC(C)[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1
• Canonical SMILES: CC([C@H](N(C(=O)OCc1ccccc1)C)C(=O)O)C
• InChI: InChI=1S/C14H19NO4/c1-10(2)12(13(16)17)15(3)14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,16,17)/t12-/m0/s1
• InChIKey: NNEHOKZDWLJKHP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl](methyl)amino}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl](methyl)amino}-3-methylbutanoic acid
• Synonyms: Z-N-methyl-L-valine; Z-N-Me-Val-OH; Z-N-甲基-L-缬氨酸

Database IDs

• CAS Number: 42417-65-2
• MDL Number: MFCD00153397
• Beilstein Number: 1990143
• PubChem SID: 24845102; 162251955
• PubChem CID: 7016371

CALCULATED PROPERTIES

• Acid pKa: 3.9577525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1449878
• LogD (pH = 7.4): -0.48772773
• Log P: 2.6950707
• Molar Refractivity: 70.0696 cm^3
• Polarizability: 27.495182 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70 °C(lit.)

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%
• Empirical Formula (Hill Notation): C14H19NO4