methyl (2S,3R)-3-methyl-2-{[(3-methylbutyl)carbamoyl]amino}pentanoate

• ChemBase ID: 228164
• Molecular Formular: C13H26N2O3
• Molecular Mass: 258.35714
• Monoisotopic Mass: 258.1943427
• SMILES: C(=O)(N[C@H](C(=O)OC)[C@@H](CC)C)NCCC(C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)NCCC(C)C)C
• InChI: InChI=1S/C13H26N2O3/c1-6-10(4)11(12(16)18-5)15-13(17)14-8-7-9(2)3/h9-11H,6-8H2,1-5H3,(H2,14,15,17)/t10-,11+/m1/s1
• InChIKey: AXIXBULJQSPZTL-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3R)-3-methyl-2-{[(3-methylbutyl)carbamoyl]amino}pentanoate
• IUPAC Traditional name: methyl (2S,3R)-3-methyl-2-{[(3-methylbutyl)carbamoyl]amino}pentanoate

Database IDs

• PubChem SID: 164284074
• PubChem CID: 71755280

CALCULATED PROPERTIES

• Acid pKa: 15.072189
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2191417
• LogD (pH = 7.4): 2.219142
• Log P: 2.219142
• Molar Refractivity: 70.3024 cm^3
• Polarizability: 27.801832 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds