(2R)-2-(6-{[(tert-butoxy)carbonyl]amino}hexanamido)propanoic acid

• ChemBase ID: 209189
• Molecular Formular: C14H26N2O5
• Molecular Mass: 302.36664
• Monoisotopic Mass: 302.18417194
• SMILES: C(=O)(OC(C)(C)C)NCCCCCC(=O)N[C@@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@@H](C(=O)O)C)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O5/c1-10(12(18)19)16-11(17)8-6-5-7-9-15-13(20)21-14(2,3)4/h10H,5-9H2,1-4H3,(H,15,20)(H,16,17)(H,18,19)/t10-/m1/s1
• InChIKey: AQZNEHQVNGIDJG-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(6-{[(tert-butoxy)carbonyl]amino}hexanamido)propanoic acid
• IUPAC Traditional name: (2R)-2-{6-[(tert-butoxycarbonyl)amino]hexanamido}propanoic acid

Database IDs

• PubChem SID: 164265099
• PubChem CID: 1785836

CALCULATED PROPERTIES

• Acid pKa: 4.0946436
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.1959485
• LogD (pH = 7.4): -1.8793883
• Log P: 1.2229141
• Molar Refractivity: 76.8302 cm^3
• Polarizability: 30.237661 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds