[(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate

C20H22O4 — CID 91259575

IUPAC[(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate
SMILESCC(C)Cc1cccc(C(=O)OC(=O)[C@@H](C)c2ccccc2)c1O
InChIInChI=1S/C20H22O4/c1-13(2)12-16-10-7-11-17(18(16)21)20(23)24-19(22)14(3)15-8-5-4-6-9-15/h4-11,13-14,21H,12H2,1-3H3/t14-/m0/s1
InChIKeyKJSJQRKPECIHNG-AWEZNQCLSA-N
MW326.39 g/mol
LogP4.08
Rot. Bonds5

About [(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate

[(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate (PubChem CID 91259575) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is [(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate.

Molecular Properties

Compound Name[(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate
PubChem CID91259575
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name[(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate
SMILESCC(C)Cc1cccc(C(=O)OC(=O)[C@@H](C)c2ccccc2)c1O
InChIInChI=1S/C20H22O4/c1-13(2)12-16-10-7-11-17(18(16)21)20(23)24-19(22)14(3)15-8-5-4-6-9-15/h4-11,13-14,21H,12H2,1-3H3/t14-/m0/s1
InChIKeyKJSJQRKPECIHNG-AWEZNQCLSA-N
XLogP4.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-3-(2-methylpropyl)benzoate
CID 16754220
bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 66626911
2-(2-methylpropyl)benzenecarboperoxoic acid
CID 87614566
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
propyl (2R)-2-phenylpropanoate
CID 14926551
[(2S)-2-aminopropanoyl] 2-hydroxybenzoate
CID 151967003
ethyl 3-(aminomethyl)-2-hydroxybenzoate
CID 117275304
1-phenylpropyl 2-phenylpropanoate
CID 174489936
2-amino-1-(3-ethyl-2-hydroxyphenyl)propan-1-one
CID 84664766
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate?
The IUPAC name of [(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate (CID 91259575) is [(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate.
What is the SMILES notation for [(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate?
The canonical SMILES for [(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate is CC(C)Cc1cccc(C(=O)OC(=O)[C@@H](C)c2ccccc2)c1O.
What is the InChIKey of [(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate?
The InChIKey is KJSJQRKPECIHNG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22O4/c1-13(2)12-16-10-7-11-17(18(16)21)20(23)24-19(22)14(3)15-8-5-4-6-9-15/h4-11,13-14,21H,12H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate?
[(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate has a molecular weight of 326.39 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate is sourced from PubChem (CID 91259575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).