methyl (2S)-2-{[(propan-2-yl)carbamoyl]amino}propanoate

• ChemBase ID: 121318
• Molecular Formular: C8H16N2O3
• Molecular Mass: 188.22424
• Monoisotopic Mass: 188.11609238
• SMILES: C(=O)(N[C@H](C(=O)OC)C)NC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NC(C)C)C
• InChI: InChI=1S/C8H16N2O3/c1-5(2)9-8(12)10-6(3)7(11)13-4/h5-6H,1-4H3,(H2,9,10,12)/t6-/m0/s1
• InChIKey: FNOAQVABUIHFIF-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215671
• PubChem CID: 71308105

CALCULATED PROPERTIES

• Acid pKa: 14.767718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.049542844
• LogD (pH = 7.4): 0.04954284
• Log P: 0.049542855
• Molar Refractivity: 47.451 cm^3
• Polarizability: 18.647123 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds