2-[2-amino-4-(methylsulfanyl)butanamido]-3-carbamoylpropanoic acid

• ChemBase ID: 153443
• Molecular Formular: C9H17N3O4S
• Molecular Mass: 263.31398
• Monoisotopic Mass: 263.09397704
• SMILES: CSCCC(C(=O)NC(CC(=O)N)C(=O)O)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)O)CC(=O)N)N
• InChI: InChI=1S/C9H17N3O4S/c1-17-3-2-5(10)8(14)12-6(9(15)16)4-7(11)13/h5-6H,2-4,10H2,1H3,(H2,11,13)(H,12,14)(H,15,16)
• InChIKey: JMEWFDUAFKVAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-4-(methylsulfanyl)butanamido]-3-carbamoylpropanoic acid
• IUPAC Traditional name: 2-[2-amino-4-(methylsulfanyl)butanamido]-3-carbamoylpropanoic acid
• Synonyms: Met-Asn

Database IDs

• CAS Number: 36261-61-7
• MDL Number: MFCD00038153
• PubChem SID: 162247582
• PubChem CID: 333467

CALCULATED PROPERTIES

• Acid pKa: 3.5906408
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.178864
• LogD (pH = 7.4): -4.2117324
• Log P: -4.176928
• Molar Refractivity: 62.741 cm^3
• Polarizability: 24.966412 Å^3
• Polar Surface Area: 135.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C9H17N3O4S