(4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

C24H24N2O5 — CID 70223727

IUPAC(4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCC(=O)c1ccc(OCc2cncnc2)cc1O[C@@H](CCC(=O)O)c1ccccc1C
InChIInChI=1S/C24H24N2O5/c1-16-5-3-4-6-20(16)22(9-10-24(28)29)31-23-11-19(7-8-21(23)17(2)27)30-14-18-12-25-15-26-13-18/h3-8,11-13,15,22H,9-10,14H2,1-2H3,(H,28,29)/t22-/m0/s1
InChIKeySSVVZISNFVVANF-QFIPXVFZSA-N
MW420.47 g/mol
LogP4.55
Rot. Bonds10

About (4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

(4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (PubChem CID 70223727) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is (4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name(4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
PubChem CID70223727
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name(4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCC(=O)c1ccc(OCc2cncnc2)cc1O[C@@H](CCC(=O)O)c1ccccc1C
InChIInChI=1S/C24H24N2O5/c1-16-5-3-4-6-20(16)22(9-10-24(28)29)31-23-11-19(7-8-21(23)17(2)27)30-14-18-12-25-15-26-13-18/h3-8,11-13,15,22H,9-10,14H2,1-2H3,(H,28,29)/t22-/m0/s1
InChIKeySSVVZISNFVVANF-QFIPXVFZSA-N
XLogP4.55
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-[2-(3-carboxypropanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223777
(4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223861
ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate
CID 54459702
3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 70226036
ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate
CID 23204307
(4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
CID 70226668
4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 22010205
(4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223709
(4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70226121
ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
CID 23204093
4-(2-methylphenyl)-5-(3-phenylmethoxyphenyl)pentanoic acid
CID 10619423
(2-acetyl-5-phenylmethoxyphenyl) benzoate
CID 4189871

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The IUPAC name of (4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (CID 70223727) is (4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.
What is the SMILES notation for (4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The canonical SMILES for (4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is CC(=O)c1ccc(OCc2cncnc2)cc1O[C@@H](CCC(=O)O)c1ccccc1C.
What is the InChIKey of (4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The InChIKey is SSVVZISNFVVANF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-16-5-3-4-6-20(16)22(9-10-24(28)29)31-23-11-19(7-8-21(23)17(2)27)30-14-18-12-25-15-26-13-18/h3-8,11-13,15,22H,9-10,14H2,1-2H3,(H,28,29)/t22-/m0/s1.
What are the key properties of (4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
(4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid has a molecular weight of 420.47 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 70223727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).