3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid

C17H23N3O8 — CID 14581799

IUPAC3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
SMILESNc1ccc(CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C17H23N3O8/c18-12-3-1-11(2-4-12)7-13(17(27)28)20(10-16(25)26)6-5-19(8-14(21)22)9-15(23)24/h1-4,13H,5-10,18H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyWADOMFYNYYEBBV-UHFFFAOYSA-N
MW397.38 g/mol
LogP-0.88
Rot. Bonds13

About 3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid

3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid (PubChem CID 14581799) has the molecular formula C17H23N3O8 and a molecular weight of 397.38 g/mol. Its IUPAC name is 3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
PubChem CID14581799
Molecular FormulaC17H23N3O8
Molecular Weight397.38 g/mol
Exact Mass397.15
IUPAC Name3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
SMILESNc1ccc(CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C17H23N3O8/c18-12-3-1-11(2-4-12)7-13(17(27)28)20(10-16(25)26)6-5-19(8-14(21)22)9-15(23)24/h1-4,13H,5-10,18H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyWADOMFYNYYEBBV-UHFFFAOYSA-N
XLogP-0.88
TPSA181.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20717319
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid
CID 51032861
2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+)
CID 10234221
(2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 142946630
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea
CID 87470425
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanedioic acid
CID 21458914
(2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59895616
2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride
CID 5487398
(2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid
CID 90249102
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid?
The IUPAC name of 3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid (CID 14581799) is 3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid?
The canonical SMILES for 3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid is Nc1ccc(CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid?
The InChIKey is WADOMFYNYYEBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O8/c18-12-3-1-11(2-4-12)7-13(17(27)28)20(10-16(25)26)6-5-19(8-14(21)22)9-15(23)24/h1-4,13H,5-10,18H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid?
3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid has a molecular weight of 397.38 g/mol, XLogP of -0.88, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid is sourced from PubChem (CID 14581799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).