(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid

C14H20O4 — CID 100546925

IUPAC(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(C)cc1C[C@H](OC(C)C)C(=O)O
InChIInChI=1S/C14H20O4/c1-9(2)18-13(14(15)16)8-11-7-10(3)5-6-12(11)17-4/h5-7,9,13H,8H2,1-4H3,(H,15,16)/t13-/m0/s1
InChIKeyUBWKKFLQJVNSPX-ZDUSSCGKSA-N
MW252.31 g/mol
LogP2.42
Rot. Bonds6

About (2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid

(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid (PubChem CID 100546925) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
PubChem CID100546925
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(C)cc1C[C@H](OC(C)C)C(=O)O
InChIInChI=1S/C14H20O4/c1-9(2)18-13(14(15)16)8-11-7-10(3)5-6-12(11)17-4/h5-7,9,13H,8H2,1-4H3,(H,15,16)/t13-/m0/s1
InChIKeyUBWKKFLQJVNSPX-ZDUSSCGKSA-N
XLogP2.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546917
(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100546355
(2R)-2-ethoxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 100546885
(2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 100546610
(2R)-3-(2-methoxy-5-methylphenyl)-2-phenylmethoxypropanoic acid
CID 100546975
(2R)-3-(2,4-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100545736
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000571
3-hydroxy-4-(2-methoxy-5-methylphenyl)butanoic acid
CID 82080605
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43092549
4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid
CID 104681023
1-methoxy-4-methyl-2-(3-methyl-2-propan-2-ylbutyl)benzene
CID 171593330
(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
CID 93056746

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid?
The IUPAC name of (2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid (CID 100546925) is (2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for (2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid?
The canonical SMILES for (2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid is COc1ccc(C)cc1C[C@H](OC(C)C)C(=O)O.
What is the InChIKey of (2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid?
The InChIKey is UBWKKFLQJVNSPX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)18-13(14(15)16)8-11-7-10(3)5-6-12(11)17-4/h5-7,9,13H,8H2,1-4H3,(H,15,16)/t13-/m0/s1.
What are the key properties of (2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid?
(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 100546925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).