3-(dipropylcarbamoyl)propanoic acid

• ChemBase ID: 269992
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: C(=O)(N(CCC)CCC)CCC(=O)O
• Canonical SMILES: CCCN(C(=O)CCC(=O)O)CCC
• InChI: InChI=1S/C10H19NO3/c1-3-7-11(8-4-2)9(12)5-6-10(13)14/h3-8H2,1-2H3,(H,13,14)
• InChIKey: VHSXMWPTPBCNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dipropylcarbamoyl)propanoic acid
• IUPAC Traditional name: 3-(dipropylcarbamoyl)propanoic acid
• Synonyms: 3-(dipropylcarbamoyl)propanoic acid

Database IDs

• MDL Number: MFCD09044629
• PubChem SID: 164325902
• PubChem CID: 16772313

CALCULATED PROPERTIES

• Acid pKa: 4.802445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22425102
• LogD (pH = 7.4): -1.5500231
• Log P: 1.0005872
• Molar Refractivity: 53.6978 cm^3
• Polarizability: 20.903585 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.534

Product Information

• Purity: 95%