(2R,3S)-2,3-dihydroxy-3-(propylcarbamoyl)propanoic acid

• ChemBase ID: 3071
• Molecular Formular: C7H13NO5
• Molecular Mass: 191.18182
• Monoisotopic Mass: 191.07937252
• SMILES: CCCNC(=O)[C@@H](O)[C@@H](O)C(=O)O
• Canonical SMILES: CCCNC(=O)[C@H]([C@H](C(=O)O)O)O
• InChI: InChI=1S/C7H13NO5/c1-2-3-8-6(11)4(9)5(10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H,8,11)(H,12,13)/t4-,5+/m0/s1
• InChIKey: LNEZKQHJUNIZIS-CRCLSJGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2,3-dihydroxy-3-(propylcarbamoyl)propanoic acid
• IUPAC Traditional name: @N-propyl-tartramic acid
• Synonyms: N-Propyl-Tartramic Acid

Database IDs

• PubChem SID: 46506093; 160966516
• PubChem CID: 46936657

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6890182
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.3421519
• LogD (pH = 7.4): -4.8426075
• Log P: -1.5327361
• Molar Refractivity: 42.2049 cm^3
• Polarizability: 16.819769 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.16
• LOG S: -0.28
• Solubility (Water): 1.00e+02 g/l

DETAILS

DrugBank - DB03390

Drug information: experimental