benzyl (2S)-2-{[(benzyloxy)carbonyl]amino}-6-hydroxyhexanoate

• ChemBase ID: 161465
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: [C@@H](CCCCO)(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• Canonical SMILES: OCCCC[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H25NO5/c23-14-8-7-13-19(20(24)26-15-17-9-3-1-4-10-17)22-21(25)27-16-18-11-5-2-6-12-18/h1-6,9-12,19,23H,7-8,13-16H2,(H,22,25)/t19-/m0/s1
• InChIKey: HVOWMSLFUWODOT-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-{[(benzyloxy)carbonyl]amino}-6-hydroxyhexanoate
• IUPAC Traditional name: benzyl (2S)-2-{[(benzyloxy)carbonyl]amino}-6-hydroxyhexanoate
• Synonyms: 6-Hydroxy-N-[(phenylmethoxy)carbonyl]-L-norleucine Phenylmethyl Ester; Benzyl (2S)-2-carbobenzyloxyamino-6-hydroxyhexanoate

Database IDs

• CAS Number: 84246-49-1
• PubChem SID: 162255600
• PubChem CID: 14059719

CALCULATED PROPERTIES

• Acid pKa: 13.423503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4292479
• LogD (pH = 7.4): 3.4292474
• Log P: 3.4292479
• Molar Refractivity: 101.2137 cm^3
• Polarizability: 39.779774 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale Yellow Low Melting Solid

Safety Information

• Storage Condition: Refrigerator