(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid

C12H16O4 — CID 95001496

IUPAC(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
SMILESCOc1cccc(C[C@H](C)C(=O)O)c1OC
InChIInChI=1S/C12H16O4/c1-8(12(13)14)7-9-5-4-6-10(15-2)11(9)16-3/h4-6,8H,7H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyPQOHSWORZIVNNA-QMMMGPOBSA-N
MW224.26 g/mol
LogP1.97
Rot. Bonds5

About (2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid

(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid (PubChem CID 95001496) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
PubChem CID95001496
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
SMILESCOc1cccc(C[C@H](C)C(=O)O)c1OC
InChIInChI=1S/C12H16O4/c1-8(12(13)14)7-9-5-4-6-10(15-2)11(9)16-3/h4-6,8H,7H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyPQOHSWORZIVNNA-QMMMGPOBSA-N
XLogP1.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-2-methoxyphenyl)-2-methylpropanoic acid
CID 82618683
(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
3-(2-ethyl-3-methoxyphenyl)-2-methylpropanoic acid
CID 117318250
3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid
CID 84704408
3-(3-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 103524126
2-acetamido-3-(3-methoxy-2-propan-2-yloxyphenyl)propanoic acid
CID 54846837
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one
CID 82184941
2-amino-3-(2,3-dimethoxyphenyl)propan-1-ol
CID 82394614
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117470123

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid (CID 95001496) is (2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid is COc1cccc(C[C@H](C)C(=O)O)c1OC.
What is the InChIKey of (2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid?
The InChIKey is PQOHSWORZIVNNA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(12(13)14)7-9-5-4-6-10(15-2)11(9)16-3/h4-6,8H,7H2,1-3H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid?
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 95001496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).