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

C25H38N2O3 — CID 155358765

IUPAC3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-ethylphenyl]-5-methyl-2-oxo-6-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
SMILESCCc1cc([C@]2(C(C)C)NC(=O)N(CCC(=O)O)C=C2C)ccc1CCC(C)(C)C
InChIInChI=1S/C25H38N2O3/c1-8-19-15-21(10-9-20(19)11-13-24(5,6)7)25(17(2)3)18(4)16-27(23(30)26-25)14-12-22(28)29/h9-10,15-17H,8,11-14H2,1-7H3,(H,26,30)(H,28,29)/t25-/m1/s1
InChIKeyFMWXMOVCGTYTOV-RUZDIDTESA-N
MW414.59 g/mol
LogP5.48
Rot. Bonds8

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

3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-ethylphenyl]-5-methyl-2-oxo-6-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid (PubChem CID 155358765) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-ethylphenyl]-5-methyl-2-oxo-6-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-ethylphenyl]-5-methyl-2-oxo-6-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
PubChem CID155358765
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-ethylphenyl]-5-methyl-2-oxo-6-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
SMILESCCc1cc([C@]2(C(C)C)NC(=O)N(CCC(=O)O)C=C2C)ccc1CCC(C)(C)C
InChIInChI=1S/C25H38N2O3/c1-8-19-15-21(10-9-20(19)11-13-24(5,6)7)25(17(2)3)18(4)16-27(23(30)26-25)14-12-22(28)29/h9-10,15-17H,8,11-14H2,1-7H3,(H,26,30)(H,28,29)/t25-/m1/s1
InChIKeyFMWXMOVCGTYTOV-RUZDIDTESA-N
XLogP5.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-ethylphenyl]-5-methyl-2-oxo-6-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-ethylphenyl]-5-methyl-2-oxo-6-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid (CID 155358765) is 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-ethylphenyl]-5-methyl-2-oxo-6-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-ethylphenyl]-5-methyl-2-oxo-6-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-ethylphenyl]-5-methyl-2-oxo-6-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid is CCc1cc([C@]2(C(C)C)NC(=O)N(CCC(=O)O)C=C2C)ccc1CCC(C)(C)C.
What is the InChIKey of 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-ethylphenyl]-5-methyl-2-oxo-6-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?
The InChIKey is FMWXMOVCGTYTOV-RUZDIDTESA-N. The full InChI is InChI=1S/C25H38N2O3/c1-8-19-15-21(10-9-20(19)11-13-24(5,6)7)25(17(2)3)18(4)16-27(23(30)26-25)14-12-22(28)29/h9-10,15-17H,8,11-14H2,1-7H3,(H,26,30)(H,28,29)/t25-/m1/s1.
What are the key properties of 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-ethylphenyl]-5-methyl-2-oxo-6-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?
3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-ethylphenyl]-5-methyl-2-oxo-6-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid has a molecular weight of 414.59 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-ethylphenyl]-5-methyl-2-oxo-6-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 155358765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).