(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid

C14H20O5 — CID 100546355

IUPAC(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(OC)c(C[C@H](OC(C)C)C(=O)O)c1
InChIInChI=1S/C14H20O5/c1-9(2)19-13(14(15)16)8-10-7-11(17-3)5-6-12(10)18-4/h5-7,9,13H,8H2,1-4H3,(H,15,16)/t13-/m0/s1
InChIKeyIWTFTVMXADIRBF-ZDUSSCGKSA-N
MW268.31 g/mol
LogP2.12
Rot. Bonds7

About (2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid

(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid (PubChem CID 100546355) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
PubChem CID100546355
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(OC)c(C[C@H](OC(C)C)C(=O)O)c1
InChIInChI=1S/C14H20O5/c1-9(2)19-13(14(15)16)8-10-7-11(17-3)5-6-12(10)18-4/h5-7,9,13H,8H2,1-4H3,(H,15,16)/t13-/m0/s1
InChIKeyIWTFTVMXADIRBF-ZDUSSCGKSA-N
XLogP2.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(2,4-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100545736
(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546925
(2R)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546917
(2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid
CID 100546415
(2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
CID 100545980
(2R)-2-(4-chloro-3-methylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
CID 100546009
2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870
3-(2,5-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)propanoic acid
CID 112721448
3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777274
3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid
CID 82351985
(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 51690896
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547124

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid?
The IUPAC name of (2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid (CID 100546355) is (2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for (2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid?
The canonical SMILES for (2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid is COc1ccc(OC)c(C[C@H](OC(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid?
The InChIKey is IWTFTVMXADIRBF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20O5/c1-9(2)19-13(14(15)16)8-10-7-11(17-3)5-6-12(10)18-4/h5-7,9,13H,8H2,1-4H3,(H,15,16)/t13-/m0/s1.
What are the key properties of (2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid?
(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid has a molecular weight of 268.31 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 100546355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).