2-(2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido)-4-carbamoylbutanoic acid

• ChemBase ID: 184569
• Molecular Formular: C16H29N3O6
• Molecular Mass: 359.41796
• Monoisotopic Mass: 359.20563566
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)N)C(NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)O)CCC(=O)N)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H29N3O6/c1-6-9(2)12(19-15(24)25-16(3,4)5)13(21)18-10(14(22)23)7-8-11(17)20/h9-10,12H,6-8H2,1-5H3,(H2,17,20)(H,18,21)(H,19,24)(H,22,23)
• InChIKey: INHBBLAAKUFQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido)-4-carbamoylbutanoic acid
• IUPAC Traditional name: 2-{2-[(tert-butoxycarbonyl)amino]-3-methylpentanamido}-4-carbamoylbutanoic acid

Database IDs

• PubChem SID: 164240479
• PubChem CID: 4309499

CALCULATED PROPERTIES

• Acid pKa: 3.5895529
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.3566068
• LogD (pH = 7.4): -2.797823
• Log P: 0.54883766
• Molar Refractivity: 88.8769 cm^3
• Polarizability: 35.185898 Å^3
• Polar Surface Area: 147.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Racemic
• Classification: Rare Derivatives of Natural Compounds