[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate

C20H23NO4 — CID 8958740

IUPAC[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C(C)C)c1
InChIInChI=1S/C20H23NO4/c1-12(2)15-7-5-6-8-17(15)21-19(23)14(4)25-20(24)16-11-13(3)9-10-18(16)22/h5-12,14,22H,1-4H3,(H,21,23)/t14-/m0/s1
InChIKeyPAJCKODHSZPECA-AWEZNQCLSA-N
MW341.41 g/mol
LogP4.01
Rot. Bonds5

About [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate

[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate (PubChem CID 8958740) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
PubChem CID8958740
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C(C)C)c1
InChIInChI=1S/C20H23NO4/c1-12(2)15-7-5-6-8-17(15)21-19(23)14(4)25-20(24)16-11-13(3)9-10-18(16)22/h5-12,14,22H,1-4H3,(H,21,23)/t14-/m0/s1
InChIKeyPAJCKODHSZPECA-AWEZNQCLSA-N
XLogP4.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000107
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958767
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383000
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771425
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771423
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 46619683
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958727
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 55404398
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568140
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786327
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958783

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate (CID 8958740) is [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C(C)C)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate?
The InChIKey is PAJCKODHSZPECA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO4/c1-12(2)15-7-5-6-8-17(15)21-19(23)14(4)25-20(24)16-11-13(3)9-10-18(16)22/h5-12,14,22H,1-4H3,(H,21,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate?
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate has a molecular weight of 341.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 8958740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).