2-[bis({2-[(carboxymethyl)({[(2-sulfanylethyl)carbamoyl]methyl})amino]ethyl})amino]acetic acid

• ChemBase ID: 3842
• Molecular Formular: C18H33N5O8S2
• Molecular Mass: 511.61332
• Monoisotopic Mass: 511.17705504
• SMILES: OC(=O)CN(CCN(CC(=O)O)CC(=O)NCCS)CCN(CC(=O)O)CC(=O)NCCS
• Canonical SMILES: SCCNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCS)CC(=O)O
• InChI: InChI=1S/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)
• InChIKey: MRDWXQKAAKNXSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis({2-[(carboxymethyl)({[(2-sulfanylethyl)carbamoyl]methyl})amino]ethyl})amino]acetic acid
• IUPAC Traditional name: [bis({2-[(carboxymethyl)({[(2-sulfanylethyl)carbamoyl]methyl})amino]ethyl})amino]acetic acid
• Synonyms: 7,10,13-Tri(Carboxymethyl)-5,15-Dioxo-4,7,10,13,16-Pentaaza-1,19-Dithianonadecane

Database IDs

• PubChem SID: 160967279; 46508339
• PubChem CID: 5289611

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4176943
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -8.326944
• LogD (pH = 7.4): -11.678968
• Log P: -6.027671
• Molar Refractivity: 124.8369 cm^3
• Polarizability: 48.786533 Å^3
• Polar Surface Area: 179.82 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -1.34
• LOG S: -3.12
• Solubility (Water): 3.91e-01 g/l

DETAILS

DrugBank - DB04229

Drug information: experimental