3-{[2-(methylsulfamoyl)ethyl](pyridin-2-ylmethyl)carbamoyl}propanoic acid

• ChemBase ID: 60100
• Molecular Formular: C13H19N3O5S
• Molecular Mass: 329.37206
• Monoisotopic Mass: 329.10454172
• SMILES: S(=O)(=O)(CCN(C(=O)CCC(=O)O)Cc1ncccc1)NC
• Canonical SMILES: CNS(=O)(=O)CCN(C(=O)CCC(=O)O)Cc1ccccn1
• InChI: InChI=1S/C13H19N3O5S/c1-14-22(20,21)9-8-16(12(17)5-6-13(18)19)10-11-4-2-3-7-15-11/h2-4,7,14H,5-6,8-10H2,1H3,(H,18,19)
• InChIKey: UTXXEWRGUAIXRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(methylsulfamoyl)ethyl](pyridin-2-ylmethyl)carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[2-(methylsulfamoyl)ethyl](pyridin-2-ylmethyl)carbamoyl}propanoic acid
• Synonyms: 4-[{2-[(Methylamino)sulfonyl]ethyl}(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD08748564
• PubChem SID: 162025841
• PubChem CID: 16422239

CALCULATED PROPERTIES

• Acid pKa: 3.4783444
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.396627
• LogD (pH = 7.4): -4.837859
• Log P: -2.379405
• Molar Refractivity: 78.2045 cm^3
• Polarizability: 31.343935 Å^3
• Polar Surface Area: 116.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false