2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 11524
• Molecular Formular: C6H12N2O3S
• Molecular Mass: 192.23608
• Monoisotopic Mass: 192.05686325
• SMILES: C(=O)(NC(C(=O)O)CCSC)N
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)N
• InChI: InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)
• InChIKey: DEWDMTSMCKXBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: N-carbamyl-D-methionine
• Synonyms: 4-Methylsulfanyl-2-ureido-butyric acid

Database IDs

• CAS Number: 30411-84-8
• MDL Number: MFCD01851064
• PubChem SID: 160974831
• PubChem CID: 121697

CALCULATED PROPERTIES

• Acid pKa: 3.9426732
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0065744
• LogD (pH = 7.4): -3.6330047
• Log P: -0.44198188
• Molar Refractivity: 45.7065 cm^3
• Polarizability: 17.831081 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): -0.679

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds