(3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid

C20H23NO9 — CID 99989895

IUPAC(3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid
SMILESCCOC(=O)c1c[nH]c(=O)c([C@@H](CC(=O)O)c2cc(OC)c(OC)cc2OC)c1O
InChIInChI=1S/C20H23NO9/c1-5-30-20(26)12-9-21-19(25)17(18(12)24)11(7-16(22)23)10-6-14(28-3)15(29-4)8-13(10)27-2/h6,8-9,11H,5,7H2,1-4H3,(H,22,23)(H2,21,24,25)/t11-/m0/s1
InChIKeyROCLNEOFGZEHOC-NSHDSACASA-N
MW421.40 g/mol
LogP1.89
Rot. Bonds9

About (3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid

(3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid (PubChem CID 99989895) has the molecular formula C20H23NO9 and a molecular weight of 421.40 g/mol. Its IUPAC name is (3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid
PubChem CID99989895
Molecular FormulaC20H23NO9
Molecular Weight421.40 g/mol
Exact Mass421.14
IUPAC Name(3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid
SMILESCCOC(=O)c1c[nH]c(=O)c([C@@H](CC(=O)O)c2cc(OC)c(OC)cc2OC)c1O
InChIInChI=1S/C20H23NO9/c1-5-30-20(26)12-9-21-19(25)17(18(12)24)11(7-16(22)23)10-6-14(28-3)15(29-4)8-13(10)27-2/h6,8-9,11H,5,7H2,1-4H3,(H,22,23)(H2,21,24,25)/t11-/m0/s1
InChIKeyROCLNEOFGZEHOC-NSHDSACASA-N
XLogP1.89
TPSA144.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic 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

ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 91973650
ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 91973592
ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896677
ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896722
ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896625
ethyl 5-[3-(furan-2-ylmethylamino)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 91973616
methyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 102564931
ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896739
methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate
CID 102565052
methyl 5-[(1S)-3-amino-1-(4-methoxynaphthalen-1-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124917563
ethyl 5-[(1S)-3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896597
ethyl 5-fluoro-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 57360922

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid (CID 99989895) is (3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid is CCOC(=O)c1c[nH]c(=O)c([C@@H](CC(=O)O)c2cc(OC)c(OC)cc2OC)c1O.
What is the InChIKey of (3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid?
The InChIKey is ROCLNEOFGZEHOC-NSHDSACASA-N. The full InChI is InChI=1S/C20H23NO9/c1-5-30-20(26)12-9-21-19(25)17(18(12)24)11(7-16(22)23)10-6-14(28-3)15(29-4)8-13(10)27-2/h6,8-9,11H,5,7H2,1-4H3,(H,22,23)(H2,21,24,25)/t11-/m0/s1.
What are the key properties of (3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid?
(3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid has a molecular weight of 421.40 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-ethoxycarbonyl-4-hydroxy-2-oxo-1H-pyridin-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 99989895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).