2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid

C23H35N3O10 — CID 123308327

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid
SMILESCCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CCO)CC(=O)O)cc1
InChIInChI=1S/C23H35N3O10/c1-2-36-19-5-3-17(4-6-19)11-18(26(9-10-27)16-23(34)35)12-24(13-20(28)29)7-8-25(14-21(30)31)15-22(32)33/h3-6,18,27H,2,7-16H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyIEEDONMWANHMFP-UHFFFAOYSA-N
MW513.54 g/mol
LogP-0.77
Rot. Bonds20

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid (PubChem CID 123308327) has the molecular formula C23H35N3O10 and a molecular weight of 513.54 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid
PubChem CID123308327
Molecular FormulaC23H35N3O10
Molecular Weight513.54 g/mol
Exact Mass513.23
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid
SMILESCCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CCO)CC(=O)O)cc1
InChIInChI=1S/C23H35N3O10/c1-2-36-19-5-3-17(4-6-19)11-18(26(9-10-27)16-23(34)35)12-24(13-20(28)29)7-8-25(14-21(30)31)15-22(32)33/h3-6,18,27H,2,7-16H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyIEEDONMWANHMFP-UHFFFAOYSA-N
XLogP-0.77
TPSA188.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid with MolForge

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Related Compounds

2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid
CID 151018135
2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 146536191
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
pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
CID 15845458
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)
CID 53240376
2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 67746014
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid
CID 82352344
tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate
CID 54114553
(2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride
CID 162102060
2-[[3-[4-(carboxymethoxy)phenyl]-2-[carboxymethyl-(2-methyl-2-sulfanylpropyl)amino]propyl]-(2-methyl-2-sulfanylpropyl)amino]acetic acid
CID 15377194

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid (CID 123308327) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid is CCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CCO)CC(=O)O)cc1.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid?
The InChIKey is IEEDONMWANHMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O10/c1-2-36-19-5-3-17(4-6-19)11-18(26(9-10-27)16-23(34)35)12-24(13-20(28)29)7-8-25(14-21(30)31)15-22(32)33/h3-6,18,27H,2,7-16H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid has a molecular weight of 513.54 g/mol, XLogP of -0.77, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid is sourced from PubChem (CID 123308327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).