(2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid

C34H36N2O4 — CID 152868963

IUPAC(2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid
SMILESCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C34H36N2O4/c1-5-18-40-30-16-12-24(13-17-30)28-21-35-32(36-22-28)26-8-6-23(7-9-26)19-27(33(38)39)20-31(37)25-10-14-29(15-11-25)34(2,3)4/h6-17,21-22,27H,5,18-20H2,1-4H3,(H,38,39)/t27-/m1/s1
InChIKeyTZAGOGKATXOXRH-HHHXNRCGSA-N
MW536.67 g/mol
LogP7.41
Rot. Bonds11

About (2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid

(2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid (PubChem CID 152868963) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is (2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid
PubChem CID152868963
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Name(2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid
SMILESCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C34H36N2O4/c1-5-18-40-30-16-12-24(13-17-30)28-21-35-32(36-22-28)26-8-6-23(7-9-26)19-27(33(38)39)20-31(37)25-10-14-29(15-11-25)34(2,3)4/h6-17,21-22,27H,5,18-20H2,1-4H3,(H,38,39)/t27-/m1/s1
InChIKeyTZAGOGKATXOXRH-HHHXNRCGSA-N
XLogP7.41
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid with MolForge

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Related Compounds

(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 149478606
(2R)-4-(4-chlorophenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid
CID 148861386
2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 158871391
(2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid
CID 157401255
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 86582069
(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 158084019
2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-dimethylbutanoic acid
CID 123588032
(2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 159732169
(2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 157482544
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid
CID 153044487
2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid;ethane
CID 144758592
3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid
CID 123291050

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid?
The IUPAC name of (2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid (CID 152868963) is (2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid.
What is the SMILES notation for (2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid?
The canonical SMILES for (2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid is CCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)cc1.
What is the InChIKey of (2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid?
The InChIKey is TZAGOGKATXOXRH-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H36N2O4/c1-5-18-40-30-16-12-24(13-17-30)28-21-35-32(36-22-28)26-8-6-23(7-9-26)19-27(33(38)39)20-31(37)25-10-14-29(15-11-25)34(2,3)4/h6-17,21-22,27H,5,18-20H2,1-4H3,(H,38,39)/t27-/m1/s1.
What are the key properties of (2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid?
(2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid has a molecular weight of 536.67 g/mol, XLogP of 7.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 152868963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).