3-(carbamoylamino)-3-(thiophen-2-yl)propanoic acid

• ChemBase ID: 253004
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: C(=O)(NC(CC(=O)O)c1sccc1)N
• Canonical SMILES: OC(=O)CC(c1cccs1)NC(=O)N
• InChI: InChI=1S/C8H10N2O3S/c9-8(13)10-5(4-7(11)12)6-2-1-3-14-6/h1-3,5H,4H2,(H,11,12)(H3,9,10,13)
• InChIKey: PGIQJSFYODPBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamoylamino)-3-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: 3-(carbamoylamino)-3-(thiophen-2-yl)propanoic acid
• Synonyms: 3-[(aminocarbonyl)amino]-3-thien-2-ylpropanoic acid

Database IDs

• MDL Number: MFCD09971332
• PubChem SID: 164308914
• PubChem CID: 42930597

CALCULATED PROPERTIES

• Acid pKa: 4.5759645
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6998744
• LogD (pH = 7.4): -2.4746158
• Log P: 0.2719598
• Molar Refractivity: 49.996 cm^3
• Polarizability: 19.363535 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): -0.0050

Product Information

• Purity: 95%