2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid

C18H21N3O8S — CID 18421191

IUPAC2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)OCc1ccc(N=C=S)cc1)CC(=O)O
InChIInChI=1S/C18H21N3O8S/c22-15(23)7-20(8-16(24)25)5-6-21(9-17(26)27)10-18(28)29-11-13-1-3-14(4-2-13)19-12-30/h1-4H,5-11H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyLNRMGEYJYKFEAQ-UHFFFAOYSA-N
MW439.45 g/mol
LogP0.32
Rot. Bonds14

About 2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 18421191) has the molecular formula C18H21N3O8S and a molecular weight of 439.45 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid
PubChem CID18421191
Molecular FormulaC18H21N3O8S
Molecular Weight439.45 g/mol
Exact Mass439.10
IUPAC Name2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)OCc1ccc(N=C=S)cc1)CC(=O)O
InChIInChI=1S/C18H21N3O8S/c22-15(23)7-20(8-16(24)25)5-6-21(9-17(26)27)10-18(28)29-11-13-1-3-14(4-2-13)19-12-30/h1-4H,5-11H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyLNRMGEYJYKFEAQ-UHFFFAOYSA-N
XLogP0.32
TPSA157.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid
CID 142676262
2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium
CID 25000579
2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 101392763
2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium
CID 54572416
2-[[2-[bis(carboxymethyl)amino]-2-(4-isothiocyanatophenyl)ethyl]-[2-[bis(formyloxymethyl)amino]ethyl]amino]acetic acid
CID 58113772
2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
CID 88854245
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate
CID 59502420
(4-methylphenyl)methyl 2-[hydroxy-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]acetate
CID 144833958
4-[(2-oxo-2-phenylmethoxyethyl)-(2-phenylmethoxyethyl)amino]butanoic acid
CID 154635765
4-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxybenzoic acid
CID 57159752

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 18421191) is 2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)OCc1ccc(N=C=S)cc1)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The InChIKey is LNRMGEYJYKFEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O8S/c22-15(23)7-20(8-16(24)25)5-6-21(9-17(26)27)10-18(28)29-11-13-1-3-14(4-2-13)19-12-30/h1-4H,5-11H2,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid?
2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 439.45 g/mol, XLogP of 0.32, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 18421191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).