2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid

C26H26N4O8S2 — CID 142676262

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)C(Cc1ccc(N=C=S)cc1)(Cc1ccc(N=C=S)cc1)C(=O)O)CC(=O)O
InChIInChI=1S/C26H26N4O8S2/c31-22(32)13-29(14-23(33)34)9-10-30(15-24(35)36)26(25(37)38,11-18-1-5-20(6-2-18)27-16-39)12-19-3-7-21(8-4-19)28-17-40/h1-8H,9-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyPQYFRWCKRASLJV-UHFFFAOYSA-N
MW586.65 g/mol
LogP2.62
Rot. Bonds17

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid (PubChem CID 142676262) has the molecular formula C26H26N4O8S2 and a molecular weight of 586.65 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid
PubChem CID142676262
Molecular FormulaC26H26N4O8S2
Molecular Weight586.65 g/mol
Exact Mass586.12
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)C(Cc1ccc(N=C=S)cc1)(Cc1ccc(N=C=S)cc1)C(=O)O)CC(=O)O
InChIInChI=1S/C26H26N4O8S2/c31-22(32)13-29(14-23(33)34)9-10-30(15-24(35)36)26(25(37)38,11-18-1-5-20(6-2-18)27-16-39)12-19-3-7-21(8-4-19)28-17-40/h1-8H,9-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyPQYFRWCKRASLJV-UHFFFAOYSA-N
XLogP2.62
TPSA180.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.65
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid (CID 142676262) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid is O=C(O)CN(CCN(CC(=O)O)C(Cc1ccc(N=C=S)cc1)(Cc1ccc(N=C=S)cc1)C(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid?
The InChIKey is PQYFRWCKRASLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O8S2/c31-22(32)13-29(14-23(33)34)9-10-30(15-24(35)36)26(25(37)38,11-18-1-5-20(6-2-18)27-16-39)12-19-3-7-21(8-4-19)28-17-40/h1-8H,9-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid has a molecular weight of 586.65 g/mol, XLogP of 2.62, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid is sourced from PubChem (CID 142676262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).