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

C22H30ClNO4 — CID 149110311

IUPAC3-[(4S)-4-[3-chloro-4-(2-methylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
SMILESCC(C)COc1ccc([C@]2(C)CC(=O)N(CCC(=O)O)C=C2C(C)C)cc1Cl
InChIInChI=1S/C22H30ClNO4/c1-14(2)13-28-19-7-6-16(10-18(19)23)22(5)11-20(25)24(9-8-21(26)27)12-17(22)15(3)4/h6-7,10,12,14-15H,8-9,11,13H2,1-5H3,(H,26,27)/t22-/m0/s1
InChIKeyQWTCKAIQSYYLMS-QFIPXVFZSA-N
MW407.94 g/mol
LogP4.88
Rot. Bonds8

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

3-[(4S)-4-[3-chloro-4-(2-methylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid (PubChem CID 149110311) has the molecular formula C22H30ClNO4 and a molecular weight of 407.94 g/mol. Its IUPAC name is 3-[(4S)-4-[3-chloro-4-(2-methylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4S)-4-[3-chloro-4-(2-methylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
PubChem CID149110311
Molecular FormulaC22H30ClNO4
Molecular Weight407.94 g/mol
Exact Mass407.19
IUPAC Name3-[(4S)-4-[3-chloro-4-(2-methylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
SMILESCC(C)COc1ccc([C@]2(C)CC(=O)N(CCC(=O)O)C=C2C(C)C)cc1Cl
InChIInChI=1S/C22H30ClNO4/c1-14(2)13-28-19-7-6-16(10-18(19)23)22(5)11-20(25)24(9-8-21(26)27)12-17(22)15(3)4/h6-7,10,12,14-15H,8-9,11,13H2,1-5H3,(H,26,27)/t22-/m0/s1
InChIKeyQWTCKAIQSYYLMS-QFIPXVFZSA-N
XLogP4.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
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
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-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
CID 159717487
4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid
CID 159295374
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-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid
CID 161054427
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-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121465642
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
3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121465660

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[3-chloro-4-(2-methylpropoxy)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-(2-methylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid (CID 149110311) is 3-[(4S)-4-[3-chloro-4-(2-methylpropoxy)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-(2-methylpropoxy)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-(2-methylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid is CC(C)COc1ccc([C@]2(C)CC(=O)N(CCC(=O)O)C=C2C(C)C)cc1Cl.
What is the InChIKey of 3-[(4S)-4-[3-chloro-4-(2-methylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid?
The InChIKey is QWTCKAIQSYYLMS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30ClNO4/c1-14(2)13-28-19-7-6-16(10-18(19)23)22(5)11-20(25)24(9-8-21(26)27)12-17(22)15(3)4/h6-7,10,12,14-15H,8-9,11,13H2,1-5H3,(H,26,27)/t22-/m0/s1.
What are the key properties of 3-[(4S)-4-[3-chloro-4-(2-methylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid?
3-[(4S)-4-[3-chloro-4-(2-methylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid has a molecular weight of 407.94 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-[3-chloro-4-(2-methylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid is sourced from PubChem (CID 149110311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).