ethyl (2R)-2-amino-6-{[(tert-butoxy)carbonyl]amino}hexanoate hydrochloride

• ChemBase ID: 289318
• Molecular Formular: C13H27ClN2O4
• Molecular Mass: 310.81748
• Monoisotopic Mass: 310.16593503
• SMILES: O=C(OCC)[C@H](N)CCCCNC(=O)OC(C)(C)C.Cl
• Canonical SMILES: CCOC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)N.Cl
• InChI: InChI=1S/C13H26N2O4.ClH/c1-5-18-11(16)10(14)8-6-7-9-15-12(17)19-13(2,3)4;/h10H,5-9,14H2,1-4H3,(H,15,17);1H/t10-;/m1./s1
• InChIKey: SCOLDMVDYLWBST-HNCPQSOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R)-2-amino-6-{[(tert-butoxy)carbonyl]amino}hexanoate hydrochloride
• IUPAC Traditional name: ethyl (2R)-2-amino-6-[(tert-butoxycarbonyl)amino]hexanoate hydrochloride
• Synonyms: (R)-Ethyl 2-amino-6-((tert-butoxycarbonyl)amino)hexanoate hydrochloride

Database IDs

• CAS Number: 1313278-02-2
• PubChem SID: 180674849
• PubChem CID: 53487537

CALCULATED PROPERTIES

• Acid pKa: 15.837944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5886138
• LogD (pH = 7.4): 0.9845301
• Log P: 1.2841874
• Molar Refractivity: 72.2002 cm^3
• Polarizability: 28.901127 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%