3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid

C24H33ClN2O4 — CID 139548664

IUPAC3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid
SMILESCC(C)(C)CCc1ccc(C23CCC(CCO)C2=CN(CCC(=O)O)C(=O)N3)cc1Cl
InChIInChI=1S/C24H33ClN2O4/c1-23(2,3)10-6-17-4-5-18(14-20(17)25)24-11-7-16(9-13-28)19(24)15-27(22(31)26-24)12-8-21(29)30/h4-5,14-16,28H,6-13H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyLQAJTFRGCLTZES-UHFFFAOYSA-N
MW448.99 g/mol
LogP4.69
Rot. Bonds8

About 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid

3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid (PubChem CID 139548664) has the molecular formula C24H33ClN2O4 and a molecular weight of 448.99 g/mol. Its IUPAC name is 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid
PubChem CID139548664
Molecular FormulaC24H33ClN2O4
Molecular Weight448.99 g/mol
Exact Mass448.21
IUPAC Name3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid
SMILESCC(C)(C)CCc1ccc(C23CCC(CCO)C2=CN(CCC(=O)O)C(=O)N3)cc1Cl
InChIInChI=1S/C24H33ClN2O4/c1-23(2,3)10-6-17-4-5-18(14-20(17)25)24-11-7-16(9-13-28)19(24)15-27(22(31)26-24)12-8-21(29)30/h4-5,14-16,28H,6-13H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyLQAJTFRGCLTZES-UHFFFAOYSA-N
XLogP4.69
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.99
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

chloromethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate
CID 146780715
3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid
CID 139548562
3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid
CID 139548630
3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid
CID 139548600
ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate
CID 139530177
3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid
CID 139548735
4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid
CID 121467302
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
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid (CID 139548664) is 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid is CC(C)(C)CCc1ccc(C23CCC(CCO)C2=CN(CCC(=O)O)C(=O)N3)cc1Cl.
What is the InChIKey of 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid?
The InChIKey is LQAJTFRGCLTZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O4/c1-23(2,3)10-6-17-4-5-18(14-20(17)25)24-11-7-16(9-13-28)19(24)15-27(22(31)26-24)12-8-21(29)30/h4-5,14-16,28H,6-13H2,1-3H3,(H,26,31)(H,29,30).
What are the key properties of 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid?
3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid has a molecular weight of 448.99 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 139548664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).