(2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid

C18H20O3 — CID 100527106

IUPAC(2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid
SMILESCc1ccc(C[C@H](OCc2ccccc2)C(=O)O)c(C)c1
InChIInChI=1S/C18H20O3/c1-13-8-9-16(14(2)10-13)11-17(18(19)20)21-12-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3,(H,19,20)/t17-/m0/s1
InChIKeyPCZZUIJTSBHXEN-KRWDZBQOSA-N
MW284.35 g/mol
LogP3.52
Rot. Bonds6

About (2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid

(2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid (PubChem CID 100527106) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is (2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid
PubChem CID100527106
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name(2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid
SMILESCc1ccc(C[C@H](OCc2ccccc2)C(=O)O)c(C)c1
InChIInChI=1S/C18H20O3/c1-13-8-9-16(14(2)10-13)11-17(18(19)20)21-12-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3,(H,19,20)/t17-/m0/s1
InChIKeyPCZZUIJTSBHXEN-KRWDZBQOSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(2-methoxy-5-methylphenyl)-2-phenylmethoxypropanoic acid
CID 100546975
(2R)-3-(2,4-dimethylphenyl)-2-(2-methylphenoxy)propanoic acid
CID 100526538
(2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid
CID 100546415
2-phenylmethoxybutanoic acid
CID 11816388
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
3-(3-bromophenyl)-2-phenylmethoxypropanoic acid
CID 133245426
3-(2,4-dimethylphenyl)-2-fluoropropanoic acid
CID 81357864
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
2-[(2,5-dimethylphenyl)methoxy]butanoic acid
CID 91576786
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
2-(2,4-dimethylphenyl)-N-(2-phenylethyl)acetamide
CID 100770824
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100536865

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid (CID 100527106) is (2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid is Cc1ccc(C[C@H](OCc2ccccc2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid?
The InChIKey is PCZZUIJTSBHXEN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20O3/c1-13-8-9-16(14(2)10-13)11-17(18(19)20)21-12-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3,(H,19,20)/t17-/m0/s1.
What are the key properties of (2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid?
(2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid has a molecular weight of 284.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid is sourced from PubChem (CID 100527106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).