2-{[(tert-butoxy)carbonyl]amino}-4-[(2-{[(tert-butoxy)carbonyl]amino}-2-carboxyethyl)sulfanyl]butanoic acid

• ChemBase ID: 38881
• Molecular Formular: C17H30N2O8S
• Molecular Mass: 422.4937
• Monoisotopic Mass: 422.17228693
• SMILES: C(CCSCC(C(=O)O)NC(=O)OC(C)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CSCCC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H30N2O8S/c1-16(2,3)26-14(24)18-10(12(20)21)7-8-28-9-11(13(22)23)19-15(25)27-17(4,5)6/h10-11H,7-9H2,1-6H3,(H,18,24)(H,19,25)(H,20,21)(H,22,23)
• InChIKey: IFBKMIZPKGMIEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-[(2-{[(tert-butoxy)carbonyl]amino}-2-carboxyethyl)sulfanyl]butanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-({2-[(tert-butoxycarbonyl)amino]-2-carboxyethyl}sulfanyl)butanoic acid
• Synonyms: Di-Boc-DL-cystathionine

Database IDs

• MDL Number: MFCD04974558
• PubChem SID: 161002188
• PubChem CID: 46737362

CALCULATED PROPERTIES

• Acid pKa: 3.2702506
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.0913508
• LogD (pH = 7.4): -4.977403
• Log P: 1.6901822
• Molar Refractivity: 101.3149 cm^3
• Polarizability: 40.170223 Å^3
• Polar Surface Area: 151.26 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false