2-[2-amino-3-({2-amino-2-[(carboxymethyl)carbamoyl]ethyl}disulfanyl)propanamido]acetic acid

• ChemBase ID: 133175
• Molecular Formular: C10H18N4O6S2
• Molecular Mass: 354.40312
• Monoisotopic Mass: 354.06677632
• SMILES: C(C(C(=O)NCC(=O)O)N)SSCC(C(=O)NCC(=O)O)N
• Canonical SMILES: NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)N
• InChI: InChI=1S/C10H18N4O6S2/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)
• InChIKey: KDJVKDYFFTWHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-3-({2-amino-2-[(carboxymethyl)carbamoyl]ethyl}disulfanyl)propanamido]acetic acid
• IUPAC Traditional name: (2-amino-3-{[2-amino-2-(carboxymethylcarbamoyl)ethyl]disulfanyl}propanamido)acetic acid
• Synonyms: Cys(Cys-Gly)-Gly; Cys-Gly, oxidized

Database IDs

• CAS Number: 7729-20-6
• MDL Number: MFCD00037780
• PubChem SID: 162227452; 24893139
• PubChem CID: 333293

CALCULATED PROPERTIES

• Acid pKa: 2.9545226
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -8.109314
• LogD (pH = 7.4): -8.301321
• Log P: -8.112642
• Molar Refractivity: 80.4788 cm^3
• Polarizability: 32.093136 Å^3
• Polar Surface Area: 184.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥95% (HPLC)