2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C28H31N7O8S2 — CID 101392763

IUPAC2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)NCc1ccc(N=C=S)cc1)C(=O)O)CCN(CC(=O)NCc1ccc(N=C=S)cc1)C(=O)O
InChIInChI=1S/C28H31N7O8S2/c36-24(29-13-20-1-5-22(6-2-20)31-18-44)15-34(27(40)41)11-9-33(17-26(38)39)10-12-35(28(42)43)16-25(37)30-14-21-3-7-23(8-4-21)32-19-45/h1-8H,9-17H2,(H,29,36)(H,30,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyPZUVOHRDHFTQSZ-UHFFFAOYSA-N
MW657.73 g/mol
LogP2.43
Rot. Bonds18

About 2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 101392763) has the molecular formula C28H31N7O8S2 and a molecular weight of 657.73 g/mol. Its IUPAC name is 2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
PubChem CID101392763
Molecular FormulaC28H31N7O8S2
Molecular Weight657.73 g/mol
Exact Mass657.17
IUPAC Name2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)NCc1ccc(N=C=S)cc1)C(=O)O)CCN(CC(=O)NCc1ccc(N=C=S)cc1)C(=O)O
InChIInChI=1S/C28H31N7O8S2/c36-24(29-13-20-1-5-22(6-2-20)31-18-44)15-34(27(40)41)11-9-33(17-26(38)39)10-12-35(28(42)43)16-25(37)30-14-21-3-7-23(8-4-21)32-19-45/h1-8H,9-17H2,(H,29,36)(H,30,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyPZUVOHRDHFTQSZ-UHFFFAOYSA-N
XLogP2.43
TPSA204.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.73
LogP ≤ 52.43
H-Bond Donors ≤ 55
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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Related Compounds

2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 18421191
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid
CID 142676262
2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid
CID 102214545
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102313
2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 20665023
2-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-(2-methylpropyl)amino]acetic acid
CID 63064153
3-[methyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 60988089
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 10206046
2-[acetyl-[(4-methylphenyl)methyl]amino]-N-[(4-methylphenyl)methyl]acetamide
CID 113161771
2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 163523537
2-[[2-[bis(carboxymethyl)amino]-2-(4-isothiocyanatophenyl)ethyl]-[2-[bis(formyloxymethyl)amino]ethyl]amino]acetic acid
CID 58113772
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 101392763) is 2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)NCc1ccc(N=C=S)cc1)C(=O)O)CCN(CC(=O)NCc1ccc(N=C=S)cc1)C(=O)O.
What is the InChIKey of 2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The InChIKey is PZUVOHRDHFTQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O8S2/c36-24(29-13-20-1-5-22(6-2-20)31-18-44)15-34(27(40)41)11-9-33(17-26(38)39)10-12-35(28(42)43)16-25(37)30-14-21-3-7-23(8-4-21)32-19-45/h1-8H,9-17H2,(H,29,36)(H,30,37)(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 657.73 g/mol, XLogP of 2.43, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 101392763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).