3-[(3-carbamoylthiophen-2-yl)carbamoyl]propanoic acid

• ChemBase ID: 234843
• Molecular Formular: C9H10N2O4S
• Molecular Mass: 242.2517
• Monoisotopic Mass: 242.03612781
• SMILES: c1(c(C(=O)N)ccs1)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1sccc1C(=O)N
• InChI: InChI=1S/C9H10N2O4S/c10-8(15)5-3-4-16-9(5)11-6(12)1-2-7(13)14/h3-4H,1-2H2,(H2,10,15)(H,11,12)(H,13,14)
• InChIKey: AKDRFBNTQZATID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-carbamoylthiophen-2-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(3-carbamoylthiophen-2-yl)carbamoyl]propanoic acid
• Synonyms: 4-{[3-(aminocarbonyl)thien-2-yl]amino}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD03946372
• PubChem SID: 164290753
• PubChem CID: 2120287

CALCULATED PROPERTIES

• Acid pKa: 4.0199866
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0074112
• LogD (pH = 7.4): -2.6650493
• Log P: 0.48289716
• Molar Refractivity: 57.1584 cm^3
• Polarizability: 21.155012 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): -0.104

Product Information

• Purity: 95%