[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate

C18H19NO5 — CID 41103066

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)c1O
InChIInChI=1S/C18H19NO5/c1-11-7-9-13(10-8-11)19-17(21)12(2)24-18(22)14-5-4-6-15(23-3)16(14)20/h4-10,12,20H,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyNYHDGQLVZUPTJF-LBPRGKRZSA-N
MW329.35 g/mol
LogP2.89
Rot. Bonds5

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate (PubChem CID 41103066) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
PubChem CID41103066
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)c1O
InChIInChI=1S/C18H19NO5/c1-11-7-9-13(10-8-11)19-17(21)12(2)24-18(22)14-5-4-6-15(23-3)16(14)20/h4-10,12,20H,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyNYHDGQLVZUPTJF-LBPRGKRZSA-N
XLogP2.89
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55418713
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2534576
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561093
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 2691678
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 2558660
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate
CID 46790416
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 4613859
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 2651761
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718055
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 43014617
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429785
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567606

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate (CID 41103066) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate is COc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)c1O.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate?
The InChIKey is NYHDGQLVZUPTJF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19NO5/c1-11-7-9-13(10-8-11)19-17(21)12(2)24-18(22)14-5-4-6-15(23-3)16(14)20/h4-10,12,20H,1-3H3,(H,19,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate has a molecular weight of 329.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 41103066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).