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

• ChemBase ID: 120314
• Molecular Formular: C11H22N2O3
• Molecular Mass: 230.30398
• Monoisotopic Mass: 230.16304257
• SMILES: C(=O)(N[C@H](C(=O)OC)[C@@H](CC)C)NC(C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)NC(C)C)C
• InChI: InChI=1S/C11H22N2O3/c1-6-8(4)9(10(14)16-5)13-11(15)12-7(2)3/h7-9H,6H2,1-5H3,(H2,12,13,15)/t8-,9+/m1/s1
• InChIKey: HTOWRARNYBSJEI-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3R)-3-methyl-2-{[(propan-2-yl)carbamoyl]amino}pentanoate
• IUPAC Traditional name: methyl (2S,3R)-2-[(isopropylcarbamoyl)amino]-3-methylpentanoate
• Synonyms: (2S,3R)-methyl 2-(3-isopropylureido)-3-methylpentanoate

Database IDs

• PubChem SID: 162214667
• PubChem CID: 2018679

CALCULATED PROPERTIES

• Acid pKa: 14.946835
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3816067
• LogD (pH = 7.4): 1.3816067
• Log P: 1.3816067
• Molar Refractivity: 61.0476 cm^3
• Polarizability: 24.133816 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds