[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate

C20H23NO4 — CID 7777184

IUPAC[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
SMILESCc1cccc(C(C)C)c1NC(=O)[C@H](C)OC(=O)c1ccc(O)cc1
InChIInChI=1S/C20H23NO4/c1-12(2)17-7-5-6-13(3)18(17)21-19(23)14(4)25-20(24)15-8-10-16(22)11-9-15/h5-12,14,22H,1-4H3,(H,21,23)/t14-/m0/s1
InChIKeyHKHBSFRLQMBROM-AWEZNQCLSA-N
MW341.41 g/mol
LogP4.01
Rot. Bonds5

About [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate

[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate (PubChem CID 7777184) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
PubChem CID7777184
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
SMILESCc1cccc(C(C)C)c1NC(=O)[C@H](C)OC(=O)c1ccc(O)cc1
InChIInChI=1S/C20H23NO4/c1-12(2)17-7-5-6-13(3)18(17)21-19(23)14(4)25-20(24)15-8-10-16(22)11-9-15/h5-12,14,22H,1-4H3,(H,21,23)/t14-/m0/s1
InChIKeyHKHBSFRLQMBROM-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

Analyze [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate 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)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507760
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838438
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 7569722
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 46535437
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815137
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017637
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568140
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631521
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194642
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968551

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate?
The IUPAC name of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate (CID 7777184) is [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate is Cc1cccc(C(C)C)c1NC(=O)[C@H](C)OC(=O)c1ccc(O)cc1.
What is the InChIKey of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate?
The InChIKey is HKHBSFRLQMBROM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO4/c1-12(2)17-7-5-6-13(3)18(17)21-19(23)14(4)25-20(24)15-8-10-16(22)11-9-15/h5-12,14,22H,1-4H3,(H,21,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate?
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate 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-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate is sourced from PubChem (CID 7777184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).