(2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid

C21H26O5 — CID 100545980

IUPAC(2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(OC)c(C[C@H](Oc2ccc(C(C)(C)C)cc2)C(=O)O)c1
InChIInChI=1S/C21H26O5/c1-21(2,3)15-6-8-16(9-7-15)26-19(20(22)23)13-14-12-17(24-4)10-11-18(14)25-5/h6-12,19H,13H2,1-5H3,(H,22,23)/t19-/m0/s1
InChIKeyACXPUEHGZZMXKG-IBGZPJMESA-N
MW358.43 g/mol
LogP4.08
Rot. Bonds7

About (2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid

(2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid (PubChem CID 100545980) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
PubChem CID100545980
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(OC)c(C[C@H](Oc2ccc(C(C)(C)C)cc2)C(=O)O)c1
InChIInChI=1S/C21H26O5/c1-21(2,3)15-6-8-16(9-7-15)26-19(20(22)23)13-14-12-17(24-4)10-11-18(14)25-5/h6-12,19H,13H2,1-5H3,(H,22,23)/t19-/m0/s1
InChIKeyACXPUEHGZZMXKG-IBGZPJMESA-N
XLogP4.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-chloro-3-methylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
CID 100546009
(2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 100547766
(2S)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547133
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547124
(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100546355
(2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 100550157
(2R)-2-(4-tert-butylphenoxy)-3-(2-ethylphenyl)propanoic acid
CID 100529756
(2R)-2-(4-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545345
(2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid
CID 100546415
(2R)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid
CID 100533231
(2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 100546610
(2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid
CID 100533221

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid (CID 100545980) is (2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid is COc1ccc(OC)c(C[C@H](Oc2ccc(C(C)(C)C)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid?
The InChIKey is ACXPUEHGZZMXKG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26O5/c1-21(2,3)15-6-8-16(9-7-15)26-19(20(22)23)13-14-12-17(24-4)10-11-18(14)25-5/h6-12,19H,13H2,1-5H3,(H,22,23)/t19-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid?
(2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid has a molecular weight of 358.43 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 100545980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).