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

• ChemBase ID: 156865
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: CCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: CCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H19NO4/c1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1
• InChIKey: NMYWMOZOCYAHNC-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}hexanoic acid
• Synonyms: Z-L-Norleucine; Z-Nle-OH; N-Cbz-L-norleucine; Z-Nle-OH; N-Benzyloxycarbonyl-L-norleucine; Z-L-正亮氨酸; N-苄氧羰基-L-正亮氨酸

Database IDs

• CAS Number: 39608-30-5
• MDL Number: MFCD00063170
• Beilstein Number: 3210973
• PubChem SID: 24845749; 162251002
• PubChem CID: 6993403

CALCULATED PROPERTIES

• Acid pKa: 3.9645567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4520205
• LogD (pH = 7.4): -0.18348598
• Log P: 2.9955592
• Molar Refractivity: 69.9033 cm^3
• Polarizability: 27.495182 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C
• Optical Rotation: -10 (c=1 in methanol)

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; 98+%
• Empirical Formula (Hill Notation): C14H19NO4