(2S)-2-amino-4-{[(3R)-3-amino-3-carboxypropyl]disulfanyl}butanoic acid

• ChemBase ID: 132340
• Molecular Formular: C8H16N2O4S2
• Molecular Mass: 268.35364
• Monoisotopic Mass: 268.055149
• SMILES: C(CSSCC[C@@H](C(=O)O)N)[C@H](C(=O)O)N
• Canonical SMILES: N[C@H](C(=O)O)CCSSCC[C@H](C(=O)O)N
• InChI: InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6+
• InChIKey: ZTVZLYBCZNMWCF-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-{[(3R)-3-amino-3-carboxypropyl]disulfanyl}butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-{[(3R)-3-amino-3-carboxypropyl]disulfanyl}butanoic acid
• Synonyms: meso-4,4′-Dithio-bis(2-aminobutanoic acid); DL-Homocystine

Database IDs

• CAS Number: 870-93-9
• EC Number: 212-803-5
• MDL Number: MFCD00069587
• Beilstein Number: 1728581
• PubChem SID: 24895403; 24877559; 162226617
• PubChem CID: 25021758

CALCULATED PROPERTIES

• Acid pKa: 1.8009555
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.320504
• LogD (pH = 7.4): -5.326616
• Log P: -5.320484
• Molar Refractivity: 64.3818 cm^3
• Polarizability: 25.817242 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C

Safety Information

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

Pharmacology Properties

• Gene Information: human ... BHMT(635)

Product Information

• Purity: ≥99.0% (NT)
• Grade: puriss.
• Ignition Residue: ≤0.05%
• Linear Formula: HOOCCH(NH2)CH2CH2SSCH2CH2CH(NH2)COOH