3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid

C23H30ClNO3 — CID 158949780

IUPAC3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
SMILESCC(C)C1=CN(CCC(=O)O)C(=O)C[C@@]1(C)c1ccc(CC2CCC2)c(Cl)c1
InChIInChI=1S/C23H30ClNO3/c1-15(2)19-14-25(10-9-22(27)28)21(26)13-23(19,3)18-8-7-17(20(24)12-18)11-16-5-4-6-16/h7-8,12,14-16H,4-6,9-11,13H2,1-3H3,(H,27,28)/t23-/m0/s1
InChIKeyJLGVTJKAEBTAME-QHCPKHFHSA-N
MW403.95 g/mol
LogP5.19
Rot. Bonds7

About 3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid

3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid (PubChem CID 158949780) has the molecular formula C23H30ClNO3 and a molecular weight of 403.95 g/mol. Its IUPAC name is 3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
PubChem CID158949780
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Name3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
SMILESCC(C)C1=CN(CCC(=O)O)C(=O)C[C@@]1(C)c1ccc(CC2CCC2)c(Cl)c1
InChIInChI=1S/C23H30ClNO3/c1-15(2)19-14-25(10-9-22(27)28)21(26)13-23(19,3)18-8-7-17(20(24)12-18)11-16-5-4-6-16/h7-8,12,14-16H,4-6,9-11,13H2,1-3H3,(H,27,28)/t23-/m0/s1
InChIKeyJLGVTJKAEBTAME-QHCPKHFHSA-N
XLogP5.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.95
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
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-(2-methylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
CID 149110311
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-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121467439
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
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
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
4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid
CID 159295374
3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121465660
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid?
The IUPAC name of 3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid (CID 158949780) is 3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid?
The canonical SMILES for 3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid is CC(C)C1=CN(CCC(=O)O)C(=O)C[C@@]1(C)c1ccc(CC2CCC2)c(Cl)c1.
What is the InChIKey of 3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid?
The InChIKey is JLGVTJKAEBTAME-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H30ClNO3/c1-15(2)19-14-25(10-9-22(27)28)21(26)13-23(19,3)18-8-7-17(20(24)12-18)11-16-5-4-6-16/h7-8,12,14-16H,4-6,9-11,13H2,1-3H3,(H,27,28)/t23-/m0/s1.
What are the key properties of 3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid?
3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid has a molecular weight of 403.95 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-[3-chloro-4-(cyclobutylmethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid is sourced from PubChem (CID 158949780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).