(2S)-2-{[(6-methylheptan-2-yl)carbamoyl]amino}propanoic acid

• ChemBase ID: 200519
• Molecular Formular: C12H24N2O3
• Molecular Mass: 244.33056
• Monoisotopic Mass: 244.17869264
• SMILES: C(=O)(N[C@H](C(=O)O)C)NC(CCCC(C)C)C
• Canonical SMILES: CC(NC(=O)N[C@H](C(=O)O)C)CCCC(C)C
• InChI: InChI=1S/C12H24N2O3/c1-8(2)6-5-7-9(3)13-12(17)14-10(4)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1
• InChIKey: GWHXFWDOEAEIQW-AXDSSHIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(6-methylheptan-2-yl)carbamoyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(6-methylheptan-2-yl)carbamoyl]amino}propanoic acid

Database IDs

• PubChem SID: 164256429
• PubChem CID: 16399654

CALCULATED PROPERTIES

• Acid pKa: 4.0839624
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6178386
• LogD (pH = 7.4): -1.0620555
• Log P: 2.0468962
• Molar Refractivity: 65.5575 cm^3
• Polarizability: 25.721113 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds