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

C23H37N3O7 — CID 151018135

IUPAC2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid
SMILESCCOc1ccc(CC(CN(CCN(CC)CC(=O)O)CC(=O)O)N(CC)CC(=O)O)cc1
InChIInChI=1S/C23H37N3O7/c1-4-24(15-21(27)28)11-12-25(16-22(29)30)14-19(26(5-2)17-23(31)32)13-18-7-9-20(10-8-18)33-6-3/h7-10,19H,4-6,11-17H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyLXNGPONDTPLSFR-UHFFFAOYSA-N
MW467.56 g/mol
LogP1.20
Rot. Bonds18

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

2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid (PubChem CID 151018135) has the molecular formula C23H37N3O7 and a molecular weight of 467.56 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid
PubChem CID151018135
Molecular FormulaC23H37N3O7
Molecular Weight467.56 g/mol
Exact Mass467.26
IUPAC Name2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid
SMILESCCOc1ccc(CC(CN(CCN(CC)CC(=O)O)CC(=O)O)N(CC)CC(=O)O)cc1
InChIInChI=1S/C23H37N3O7/c1-4-24(15-21(27)28)11-12-25(16-22(29)30)14-19(26(5-2)17-23(31)32)13-18-7-9-20(10-8-18)33-6-3/h7-10,19H,4-6,11-17H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyLXNGPONDTPLSFR-UHFFFAOYSA-N
XLogP1.20
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid
CID 123308327
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
3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid
CID 82352344
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
tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate
CID 54114553
(2R)-2-(diethylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 98822896
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-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid (CID 151018135) is 2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid is CCOc1ccc(CC(CN(CCN(CC)CC(=O)O)CC(=O)O)N(CC)CC(=O)O)cc1.
What is the InChIKey of 2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid?
The InChIKey is LXNGPONDTPLSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O7/c1-4-24(15-21(27)28)11-12-25(16-22(29)30)14-19(26(5-2)17-23(31)32)13-18-7-9-20(10-8-18)33-6-3/h7-10,19H,4-6,11-17H2,1-3H3,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid?
2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid has a molecular weight of 467.56 g/mol, XLogP of 1.20, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid is sourced from PubChem (CID 151018135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).