2-amino-3-{[(2S)-2-amino-2-carboxyethyl]disulfanyl}propanoic acid

• ChemBase ID: 293598
• Molecular Formular: C6H12N2O4S2
• Molecular Mass: 240.30048
• Monoisotopic Mass: 240.02384887
• SMILES: N[C@H](CSSCC(C(=O)O)N)C(=O)O
• Canonical SMILES: NC(C(=O)O)CSSC[C@H](C(=O)O)N
• InChI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4?/m1/s1
• InChIKey: LEVWYRKDKASIDU-SYPWQXSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-{[(2S)-2-amino-2-carboxyethyl]disulfanyl}propanoic acid
• IUPAC Traditional name: 2-amino-3-{[(2S)-2-amino-2-carboxyethyl]disulfanyl}propanoic acid
• Synonyms: D-Cystine

Database IDs

• CAS Number: 349-46-2
• MDL Number: MFCD00002610
• PubChem SID: 180679129
• PubChem CID: 54029921

CALCULATED PROPERTIES

• Acid pKa: 1.5564231
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.897319
• LogD (pH = 7.4): -5.9155164
• Log P: -5.897688
• Molar Refractivity: 54.8718 cm^3
• Polarizability: 22.177225 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%