(2S)-2-methyl-3-phenoxypropanoic acid

C10H12O3 — CID 11367349

IUPAC(2S)-2-methyl-3-phenoxypropanoic acid
SMILESC[C@@H](COc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O3/c1-8(10(11)12)7-13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1
InChIKeyLFHCHPXROVDFHT-QMMMGPOBSA-N
MW180.20 g/mol
LogP1.79
Rot. Bonds4

About (2S)-2-methyl-3-phenoxypropanoic acid

(2S)-2-methyl-3-phenoxypropanoic acid (PubChem CID 11367349) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (2S)-2-methyl-3-phenoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-phenoxypropanoic acid
PubChem CID11367349
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(2S)-2-methyl-3-phenoxypropanoic acid
SMILESC[C@@H](COc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O3/c1-8(10(11)12)7-13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1
InChIKeyLFHCHPXROVDFHT-QMMMGPOBSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
acetic acid;1-phenoxypropan-2-ol
CID 68567525
3-(2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537701
3-[4-(2-methoxyethyl)phenoxy]-2-methylpropanoic acid
CID 43538057
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 43537499
ethane;1-phenoxypropan-2-ol
CID 90926921
3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid
CID 54514935
2-carboxypropyl-oxo-phenoxyphosphanium
CID 57039771
2-ethoxy-3-phenoxypropanoic acid
CID 63074298
benzoic acid;1-phenoxypropan-2-ol
CID 70185912
(2R,3S)-1-phenoxybutane-2,3-diol
CID 91247113

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-phenoxypropanoic acid?
The IUPAC name of (2S)-2-methyl-3-phenoxypropanoic acid (CID 11367349) is (2S)-2-methyl-3-phenoxypropanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-phenoxypropanoic acid?
The canonical SMILES for (2S)-2-methyl-3-phenoxypropanoic acid is C[C@@H](COc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-phenoxypropanoic acid?
The InChIKey is LFHCHPXROVDFHT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12O3/c1-8(10(11)12)7-13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-methyl-3-phenoxypropanoic acid?
(2S)-2-methyl-3-phenoxypropanoic acid has a molecular weight of 180.20 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-phenoxypropanoic acid is sourced from PubChem (CID 11367349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).