(2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanoic acid; formic acid

• ChemBase ID: 130948
• Molecular Formular: C12H25N3O5S
• Molecular Mass: 323.409
• Monoisotopic Mass: 323.15149192
• SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N.C(=O)O
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N.OC=O
• InChI: InChI=1S/C11H23N3O3S.CH2O2/c1-18-7-5-9(11(16)17)14-10(15)8(13)4-2-3-6-12;2-1-3/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17);1H,(H,2,3)/t8-,9-;/m0./s1
• InChIKey: HXZZLJUGWDVAGV-OZZZDHQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanoic acid; formic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanoic acid; formic acid
• Synonyms: Lys-Met formate salt

Database IDs

• CAS Number: 103404-63-3
• MDL Number: MFCD00058378
• PubChem SID: 162225226
• PubChem CID: 71308362

CALCULATED PROPERTIES

• Acid pKa: 3.7482955
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.5440507
• LogD (pH = 7.4): -3.925217
• Log P: -2.9812882
• Molar Refractivity: 72.1956 cm^3
• Polarizability: 28.859917 Å^3
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter