2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid

C17H18N2O8 — CID 168562371

IUPAC2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
SMILESCOC(=O)C1=C(Nc2ccc(CC(=O)O)c(C(=O)O)c2)C(=O)N(CCO)C1
InChIInChI=1S/C17H18N2O8/c1-27-17(26)12-8-19(4-5-20)15(23)14(12)18-10-3-2-9(6-13(21)22)11(7-10)16(24)25/h2-3,7,18,20H,4-6,8H2,1H3,(H,21,22)(H,24,25)
InChIKeyAGUGYMJKAUGVNH-UHFFFAOYSA-N
MW378.34 g/mol
LogP-0.31
Rot. Bonds8

About 2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid

2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid (PubChem CID 168562371) has the molecular formula C17H18N2O8 and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
PubChem CID168562371
Molecular FormulaC17H18N2O8
Molecular Weight378.34 g/mol
Exact Mass378.11
IUPAC Name2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
SMILESCOC(=O)C1=C(Nc2ccc(CC(=O)O)c(C(=O)O)c2)C(=O)N(CCO)C1
InChIInChI=1S/C17H18N2O8/c1-27-17(26)12-8-19(4-5-20)15(23)14(12)18-10-3-2-9(6-13(21)22)11(7-10)16(24)25/h2-3,7,18,20H,4-6,8H2,1H3,(H,21,22)(H,24,25)
InChIKeyAGUGYMJKAUGVNH-UHFFFAOYSA-N
XLogP-0.31
TPSA153.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
CID 168565224
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-(4-chloro-3-propan-2-yloxycarbonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561068
methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562430
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 1-(2-hydroxyethyl)-4-[4-(2-methoxy-2-oxoethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564610
methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562567
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563813
methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate
CID 168561771
5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid
CID 168562118

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid?
The IUPAC name of 2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid (CID 168562371) is 2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid?
The canonical SMILES for 2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid is COC(=O)C1=C(Nc2ccc(CC(=O)O)c(C(=O)O)c2)C(=O)N(CCO)C1.
What is the InChIKey of 2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid?
The InChIKey is AGUGYMJKAUGVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O8/c1-27-17(26)12-8-19(4-5-20)15(23)14(12)18-10-3-2-9(6-13(21)22)11(7-10)16(24)25/h2-3,7,18,20H,4-6,8H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid?
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid has a molecular weight of 378.34 g/mol, XLogP of -0.31, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid is sourced from PubChem (CID 168562371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).