4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid

C24H26N2O12 — CID 67817401

IUPAC4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid
SMILESCc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(C(=O)O)ccc2N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C24H26N2O12/c1-14-2-4-16(25(10-20(27)28)11-21(29)30)18(8-14)37-6-7-38-19-9-15(24(35)36)3-5-17(19)26(12-22(31)32)13-23(33)34/h2-5,8-9H,6-7,10-13H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyWAJNKVNSVZQNFZ-UHFFFAOYSA-N
MW534.47 g/mol
LogP1.10
Rot. Bonds16

About 4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid

4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid (PubChem CID 67817401) has the molecular formula C24H26N2O12 and a molecular weight of 534.47 g/mol. Its IUPAC name is 4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid
PubChem CID67817401
Molecular FormulaC24H26N2O12
Molecular Weight534.47 g/mol
Exact Mass534.15
IUPAC Name4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid
SMILESCc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(C(=O)O)ccc2N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C24H26N2O12/c1-14-2-4-16(25(10-20(27)28)11-21(29)30)18(8-14)37-6-7-38-19-9-15(24(35)36)3-5-17(19)26(12-22(31)32)13-23(33)34/h2-5,8-9H,6-7,10-13H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyWAJNKVNSVZQNFZ-UHFFFAOYSA-N
XLogP1.10
TPSA211.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid
CID 15257857
2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid
CID 173220795
2-[N-(carboxymethyl)-2-methoxy-5-methylanilino]acetic acid
CID 94690899
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
CID 131879696
CID 131879696
methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate
CID 58545387
CID 156588848
CID 156588848
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 20988325
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
CID 82165928
2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352

Frequently Asked Questions

What is the IUPAC name of 4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid?
The IUPAC name of 4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid (CID 67817401) is 4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid?
The canonical SMILES for 4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid is Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(C(=O)O)ccc2N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid?
The InChIKey is WAJNKVNSVZQNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O12/c1-14-2-4-16(25(10-20(27)28)11-21(29)30)18(8-14)37-6-7-38-19-9-15(24(35)36)3-5-17(19)26(12-22(31)32)13-23(33)34/h2-5,8-9H,6-7,10-13H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid?
4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid has a molecular weight of 534.47 g/mol, XLogP of 1.10, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 67817401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).