4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid

C24H32ClNO5 — CID 159785649

IUPAC4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid
SMILESCC(C)C1=CN(CCC(=O)O)C(=O)C[C@@]1(C)c1ccc(CCC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C24H32ClNO5/c1-15(2)18-14-26(11-9-21(28)29)20(27)13-24(18,5)17-7-6-16(19(25)12-17)8-10-23(3,4)22(30)31/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,28,29)(H,30,31)/t24-/m0/s1
InChIKeyNHXKJHSEQWBJJF-DEOSSOPVSA-N
MW449.98 g/mol
LogP4.89
Rot. Bonds9

About 4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid

4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid (PubChem CID 159785649) has the molecular formula C24H32ClNO5 and a molecular weight of 449.98 g/mol. Its IUPAC name is 4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid
PubChem CID159785649
Molecular FormulaC24H32ClNO5
Molecular Weight449.98 g/mol
Exact Mass449.20
IUPAC Name4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid
SMILESCC(C)C1=CN(CCC(=O)O)C(=O)C[C@@]1(C)c1ccc(CCC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C24H32ClNO5/c1-15(2)18-14-26(11-9-21(28)29)20(27)13-24(18,5)17-7-6-16(19(25)12-17)8-10-23(3,4)22(30)31/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,28,29)(H,30,31)/t24-/m0/s1
InChIKeyNHXKJHSEQWBJJF-DEOSSOPVSA-N
XLogP4.89
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid with MolForge

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Related Compounds

3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
CID 158949780
4-[2-[(4R)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]benzoic acid
CID 162219620
1-[2-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]cyclopropane-1-carboxylic acid
CID 147399849
2-[2-[(4R)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]benzoic acid
CID 149050057
3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
CID 159717487
3-[(4S)-4-[3-chloro-4-(2-methylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
CID 149110311
3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
CID 149402810
3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 146709374
3-[(4aR)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid
CID 160966303
3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid
CID 160966305
4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid
CID 121467408
3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121467439

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid (CID 159785649) is 4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid is CC(C)C1=CN(CCC(=O)O)C(=O)C[C@@]1(C)c1ccc(CCC(C)(C)C(=O)O)c(Cl)c1.
What is the InChIKey of 4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid?
The InChIKey is NHXKJHSEQWBJJF-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H32ClNO5/c1-15(2)18-14-26(11-9-21(28)29)20(27)13-24(18,5)17-7-6-16(19(25)12-17)8-10-23(3,4)22(30)31/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,28,29)(H,30,31)/t24-/m0/s1.
What are the key properties of 4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid?
4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid has a molecular weight of 449.98 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 159785649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).