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

C21H25NO4 — CID 7568140

IUPAC[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)c(O)c1
InChIInChI=1S/C21H25NO4/c1-12(2)16-8-6-7-14(4)19(16)22-20(24)15(5)26-21(25)17-10-9-13(3)11-18(17)23/h6-12,15,23H,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyGKCMHTGPXGOCIO-HNNXBMFYSA-N
MW355.43 g/mol
LogP4.32
Rot. Bonds5

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

[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate (PubChem CID 7568140) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
PubChem CID7568140
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)c(O)c1
InChIInChI=1S/C21H25NO4/c1-12(2)16-8-6-7-14(4)19(16)22-20(24)15(5)26-21(25)17-10-9-13(3)11-18(17)23/h6-12,15,23H,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyGKCMHTGPXGOCIO-HNNXBMFYSA-N
XLogP4.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549996
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815137
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 9440533
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7891029
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40812442
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777184
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968551
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567606
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611105
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958740
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648436

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate (CID 7568140) is [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)c(O)c1.
What is the InChIKey of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
The InChIKey is GKCMHTGPXGOCIO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-12(2)16-8-6-7-14(4)19(16)22-20(24)15(5)26-21(25)17-10-9-13(3)11-18(17)23/h6-12,15,23H,1-5H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate has a molecular weight of 355.43 g/mol, XLogP of 4.32, 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] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 7568140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).