(2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 108710
• Molecular Formular: C8H16N2O3S
• Molecular Mass: 220.28924
• Monoisotopic Mass: 220.08816338
• SMILES: CSCC[C@H](NC(=O)[C@H](C)N)C(=O)O
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](N)C
• InChI: InChI=1S/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
• InChIKey: FSHURBQASBLAPO-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: L-ALANYL-L-METHIONINE

Database IDs

• CAS Number: 14486-05-6
• PubChem SID: 162094626
• PubChem CID: 85744

CALCULATED PROPERTIES

• Acid pKa: 3.8043785
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7320385
• LogD (pH = 7.4): -2.7644548
• Log P: -2.7282846
• Molar Refractivity: 54.8834 cm^3
• Polarizability: 21.83974 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05208410

MP Biomedicals Rare Chemical collection