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

• ChemBase ID: 120315
• Molecular Formular: C12H24N2O3
• Molecular Mass: 244.33056
• Monoisotopic Mass: 244.17869264
• SMILES: C(=O)(N[C@H](C(=O)OC)[C@@H](CC)C)NCC(C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)NCC(C)C)C
• InChI: InChI=1S/C12H24N2O3/c1-6-9(4)10(11(15)17-5)14-12(16)13-7-8(2)3/h8-10H,6-7H2,1-5H3,(H2,13,14,16)/t9-,10+/m1/s1
• InChIKey: KLPMXYNKWISGBG-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214668
• PubChem CID: 2032065

CALCULATED PROPERTIES

• Acid pKa: 15.025851
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8525268
• LogD (pH = 7.4): 1.8525269
• Log P: 1.8525269
• Molar Refractivity: 65.6244 cm^3
• Polarizability: 25.967047 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds