3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid

C22H29ClN2O5S — CID 121465660

IUPAC3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
SMILESCC(C)C1=CN(CCC(=O)O)C(=O)N[C@@]1(C)c1ccc(S(=O)(=O)C2CCCC2)c(Cl)c1
InChIInChI=1S/C22H29ClN2O5S/c1-14(2)17-13-25(11-10-20(26)27)21(28)24-22(17,3)15-8-9-19(18(23)12-15)31(29,30)16-6-4-5-7-16/h8-9,12-14,16H,4-7,10-11H2,1-3H3,(H,24,28)(H,26,27)/t22-/m0/s1
InChIKeyKDACOYUYPIXORS-QFIPXVFZSA-N
MW469.00 g/mol
LogP4.31
Rot. Bonds7

About 3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid

3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid (PubChem CID 121465660) has the molecular formula C22H29ClN2O5S and a molecular weight of 469.00 g/mol. Its IUPAC name is 3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
PubChem CID121465660
Molecular FormulaC22H29ClN2O5S
Molecular Weight469.00 g/mol
Exact Mass468.15
IUPAC Name3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
SMILESCC(C)C1=CN(CCC(=O)O)C(=O)N[C@@]1(C)c1ccc(S(=O)(=O)C2CCCC2)c(Cl)c1
InChIInChI=1S/C22H29ClN2O5S/c1-14(2)17-13-25(11-10-20(26)27)21(28)24-22(17,3)15-8-9-19(18(23)12-15)31(29,30)16-6-4-5-7-16/h8-9,12-14,16H,4-7,10-11H2,1-3H3,(H,24,28)(H,26,27)/t22-/m0/s1
InChIKeyKDACOYUYPIXORS-QFIPXVFZSA-N
XLogP4.31
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]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

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-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121465642
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-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121465693
4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid
CID 121467302
ethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate
CID 121404028
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-[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-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
CID 149402810
ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate
CID 121454413
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
4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid
CID 121467422

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid (CID 121465660) is 3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid is CC(C)C1=CN(CCC(=O)O)C(=O)N[C@@]1(C)c1ccc(S(=O)(=O)C2CCCC2)c(Cl)c1.
What is the InChIKey of 3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?
The InChIKey is KDACOYUYPIXORS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29ClN2O5S/c1-14(2)17-13-25(11-10-20(26)27)21(28)24-22(17,3)15-8-9-19(18(23)12-15)31(29,30)16-6-4-5-7-16/h8-9,12-14,16H,4-7,10-11H2,1-3H3,(H,24,28)(H,26,27)/t22-/m0/s1.
What are the key properties of 3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?
3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid has a molecular weight of 469.00 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 121465660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).