(2S)-2-amino-3-{[(2R)-2-amino-2-[(naphthalen-2-yl)carbamoyl]ethyl]disulfanyl}-N-(naphthalen-2-yl)propanamide dihydrochloride

• ChemBase ID: 131947
• Molecular Formular: C26H28Cl2N4O2S2
• Molecular Mass: 563.56212
• Monoisotopic Mass: 562.10307352
• SMILES: c1ccc2cc(ccc2c1)NC(=O)[C@@H](CSSC[C@@H](C(=O)Nc1ccc2ccccc2c1)N)N.Cl.Cl
• Canonical SMILES: O=C([C@H](CSSC[C@H](C(=O)Nc1ccc2c(c1)cccc2)N)N)Nc1ccc2c(c1)cccc2.Cl.Cl
• InChI: InChI=1S/C26H26N4O2S2.2ClH/c27-23(25(31)29-21-11-9-17-5-1-3-7-19(17)13-21)15-33-34-16-24(28)26(32)30-22-12-10-18-6-2-4-8-20(18)14-22;;/h1-14,23-24H,15-16,27-28H2,(H,29,31)(H,30,32);2*1H/t23-,24+
• InChIKey: SVTSKSGXHPXOGU-RMVGASQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-{[(2R)-2-amino-2-[(naphthalen-2-yl)carbamoyl]ethyl]disulfanyl}-N-(naphthalen-2-yl)propanamide dihydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-{[(2R)-2-amino-2-[(naphthalen-2-yl)carbamoyl]ethyl]disulfanyl}-N-(naphthalen-2-yl)propanamide dihydrochloride
• Synonyms: L-Cystine di-β-naphthylamide dihydrochloride

Database IDs

• CAS Number: 100900-22-9
• MDL Number: MFCD00034971
• PubChem SID: 162226224
• PubChem CID: 45048873

CALCULATED PROPERTIES

• Acid pKa: 12.902234
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.9797807
• LogD (pH = 7.4): 2.3870614
• Log P: 3.474673
• Molar Refractivity: 144.3268 cm^3
• Polarizability: 57.669483 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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