tert-butyl (2S)-2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoate hydrochloride

• ChemBase ID: 271872
• Molecular Formular: C18H29ClN2O4
• Molecular Mass: 372.88686
• Monoisotopic Mass: 372.1815851
• SMILES: C(=O)(OC(C)(C)C)[C@@H](N)CCCCNC(=O)OCc1ccccc1.Cl
• Canonical SMILES: N[C@H](C(=O)OC(C)(C)C)CCCCNC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C18H28N2O4.ClH/c1-18(2,3)24-16(21)15(19)11-7-8-12-20-17(22)23-13-14-9-5-4-6-10-14;/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3,(H,20,22);1H/t15-;/m0./s1
• InChIKey: HEMZMPXAQORYDR-RSAXXLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoate hydrochloride
• IUPAC Traditional name: tert-butyl (2S)-2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoate hydrochloride
• Synonyms: tert-butyl (2S)-2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoate hydrochloride

Database IDs

• MDL Number: MFCD00038898
• PubChem SID: 164327782
• PubChem CID: 13536460

CALCULATED PROPERTIES

• Acid pKa: 15.795418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7796643
• LogD (pH = 7.4): 2.3525271
• Log P: 2.6518526
• Molar Refractivity: 92.0642 cm^3
• Polarizability: 36.62005 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.772

Product Information

• Purity: 95%