2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium

C22H30EuN6O8S — CID 25000579

IUPAC2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium
SMILESNC(=O)CN(CCN(CC(=O)O)CC(Cc1ccc(N=C=S)cc1)N(CC(N)=O)CC(=O)O)CC(=O)O.[Eu]
InChIInChI=1S/C22H30N6O8S.Eu/c23-18(29)9-27(12-21(33)34)6-5-26(11-20(31)32)8-17(28(10-19(24)30)13-22(35)36)7-15-1-3-16(4-2-15)25-14-37;/h1-4,17H,5-13H2,(H2,23,29)(H2,24,30)(H,31,32)(H,33,34)(H,35,36);
InChIKeyMSFVAYAYDLFHCB-UHFFFAOYSA-N
MW690.55 g/mol
LogP-1.54
Rot. Bonds19

About 2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium

2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium (PubChem CID 25000579) has the molecular formula C22H30EuN6O8S and a molecular weight of 690.55 g/mol. Its IUPAC name is 2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium.

Molecular Properties

Compound Name2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium
PubChem CID25000579
Molecular FormulaC22H30EuN6O8S
Molecular Weight690.55 g/mol
Exact Mass691.11
IUPAC Name2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium
SMILESNC(=O)CN(CCN(CC(=O)O)CC(Cc1ccc(N=C=S)cc1)N(CC(N)=O)CC(=O)O)CC(=O)O.[Eu]
InChIInChI=1S/C22H30N6O8S.Eu/c23-18(29)9-27(12-21(33)34)6-5-26(11-20(31)32)8-17(28(10-19(24)30)13-22(35)36)7-15-1-3-16(4-2-15)25-14-37;/h1-4,17H,5-13H2,(H2,23,29)(H2,24,30)(H,31,32)(H,33,34)(H,35,36);
InChIKeyMSFVAYAYDLFHCB-UHFFFAOYSA-N
XLogP-1.54
TPSA220.16 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.55
LogP ≤ 5-1.54
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'}

Analyze 2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium with MolForge

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Related Compounds

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-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 18421191
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid
CID 163276122
2-[[2-[bis(carboxymethyl)amino]-2-(4-isothiocyanatophenyl)ethyl]-[2-[bis(formyloxymethyl)amino]ethyl]amino]acetic acid
CID 58113772
2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 146536191
2-[[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid
CID 12069904
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid
CID 142676262
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid
CID 123308327
2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
CID 162276168
2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 163694387

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium?
The IUPAC name of 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) is 2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium.
What is the SMILES notation for 2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium?
The canonical SMILES for 2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium is NC(=O)CN(CCN(CC(=O)O)CC(Cc1ccc(N=C=S)cc1)N(CC(N)=O)CC(=O)O)CC(=O)O.[Eu].
What is the InChIKey of 2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium?
The InChIKey is MSFVAYAYDLFHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O8S.Eu/c23-18(29)9-27(12-21(33)34)6-5-26(11-20(31)32)8-17(28(10-19(24)30)13-22(35)36)7-15-1-3-16(4-2-15)25-14-37;/h1-4,17H,5-13H2,(H2,23,29)(H2,24,30)(H,31,32)(H,33,34)(H,35,36);.
What are the key properties of 2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium?
2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium has a molecular weight of 690.55 g/mol, XLogP of -1.54, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium is sourced from PubChem (CID 25000579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).