[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate

C18H19NO5 — CID 7429785

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C18H19NO5/c1-11-4-6-13(7-5-11)19-17(21)12(2)24-18(22)15-10-14(23-3)8-9-16(15)20/h4-10,12,20H,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyKLWOMZDXQSDTHE-LBPRGKRZSA-N
MW329.35 g/mol
LogP2.89
Rot. Bonds5

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate (PubChem CID 7429785) 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-5-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
PubChem CID7429785
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C18H19NO5/c1-11-4-6-13(7-5-11)19-17(21)12(2)24-18(22)15-10-14(23-3)8-9-16(15)20/h4-10,12,20H,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyKLWOMZDXQSDTHE-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

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 41089045
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561093
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7365903
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567606
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16512111
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 40882857
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604191
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887625
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 41103066
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490933
propan-2-yl 2-hydroxy-5-methoxybenzoate
CID 60731005

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate (CID 7429785) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate is COc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate?
The InChIKey is KLWOMZDXQSDTHE-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19NO5/c1-11-4-6-13(7-5-11)19-17(21)12(2)24-18(22)15-10-14(23-3)8-9-16(15)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-5-methoxybenzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-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-5-methoxybenzoate is sourced from PubChem (CID 7429785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).