2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid

C20H18N2O8 — CID 135555974

IUPAC2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid
SMILESCc1cc(O)c(C(=O)/C=C/c2cccc(C(=O)NC(CC(=O)O)C(=O)O)c2)c(=O)[nH]1
InChIInChI=1S/C20H18N2O8/c1-10-7-15(24)17(19(28)21-10)14(23)6-5-11-3-2-4-12(8-11)18(27)22-13(20(29)30)9-16(25)26/h2-8,13H,9H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H2,21,24,28)/b6-5+
InChIKeyMQDRFTUPZCKRTR-AATRIKPKSA-N
MW414.37 g/mol
LogP0.94
Rot. Bonds8

About 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid

2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid (PubChem CID 135555974) has the molecular formula C20H18N2O8 and a molecular weight of 414.37 g/mol. Its IUPAC name is 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid
PubChem CID135555974
Molecular FormulaC20H18N2O8
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Name2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid
SMILESCc1cc(O)c(C(=O)/C=C/c2cccc(C(=O)NC(CC(=O)O)C(=O)O)c2)c(=O)[nH]1
InChIInChI=1S/C20H18N2O8/c1-10-7-15(24)17(19(28)21-10)14(23)6-5-11-3-2-4-12(8-11)18(27)22-13(20(29)30)9-16(25)26/h2-8,13H,9H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H2,21,24,28)/b6-5+
InChIKeyMQDRFTUPZCKRTR-AATRIKPKSA-N
XLogP0.94
TPSA173.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide
CID 136650771
2-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 135555991
2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid
CID 143583132
3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one
CID 136500880
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045
methyl 2-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]-2-methylphenoxy]acetate
CID 135556004
sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid
CID 173065230
2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid
CID 174909051
3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]-N-methoxybenzamide
CID 135555993
N-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide
CID 91160757
methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 67348042
methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 135442659

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid?
The IUPAC name of 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid (CID 135555974) is 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid is Cc1cc(O)c(C(=O)/C=C/c2cccc(C(=O)NC(CC(=O)O)C(=O)O)c2)c(=O)[nH]1.
What is the InChIKey of 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid?
The InChIKey is MQDRFTUPZCKRTR-AATRIKPKSA-N. The full InChI is InChI=1S/C20H18N2O8/c1-10-7-15(24)17(19(28)21-10)14(23)6-5-11-3-2-4-12(8-11)18(27)22-13(20(29)30)9-16(25)26/h2-8,13H,9H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H2,21,24,28)/b6-5+.
What are the key properties of 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid?
2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid has a molecular weight of 414.37 g/mol, XLogP of 0.94, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 135555974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).