[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate

C18H25NO4 — CID 7771533

IUPAC[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)O[C@@H](C)C(=O)NCC2CCCCC2)c1
InChIInChI=1S/C18H25NO4/c1-12-8-9-16(20)15(10-12)18(22)23-13(2)17(21)19-11-14-6-4-3-5-7-14/h8-10,13-14,20H,3-7,11H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyASSDQGOAQRQBMN-ZDUSSCGKSA-N
MW319.40 g/mol
LogP2.94
Rot. Bonds5

About [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate

[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate (PubChem CID 7771533) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
PubChem CID7771533
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)O[C@@H](C)C(=O)NCC2CCCCC2)c1
InChIInChI=1S/C18H25NO4/c1-12-8-9-16(20)15(10-12)18(22)23-13(2)17(21)19-11-14-6-4-3-5-7-14/h8-10,13-14,20H,3-7,11H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyASSDQGOAQRQBMN-ZDUSSCGKSA-N
XLogP2.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958783
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762575
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7508986
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 18091779
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 7864798
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 40699149
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975082
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958740
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477427
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40730891
N-[(4-aminocyclohexyl)methyl]-2-hydroxy-5-methylbenzamide
CID 106124287

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate (CID 7771533) is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)O[C@@H](C)C(=O)NCC2CCCCC2)c1.
What is the InChIKey of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate?
The InChIKey is ASSDQGOAQRQBMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12-8-9-16(20)15(10-12)18(22)23-13(2)17(21)19-11-14-6-4-3-5-7-14/h8-10,13-14,20H,3-7,11H2,1-2H3,(H,19,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate?
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate has a molecular weight of 319.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 7771533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).