[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate

C19H21NO4 — CID 9065029

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C19H21NO4/c1-13-7-9-17(10-8-13)20-18(21)14(2)24-19(22)16-6-4-5-15(11-16)12-23-3/h4-11,14H,12H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeySLNUOBVQJVNHCH-AWEZNQCLSA-N
MW327.38 g/mol
LogP3.33
Rot. Bonds6

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate (PubChem CID 9065029) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
PubChem CID9065029
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C19H21NO4/c1-13-7-9-17(10-8-13)20-18(21)14(2)24-19(22)16-6-4-5-15(11-16)12-23-3/h4-11,14H,12H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeySLNUOBVQJVNHCH-AWEZNQCLSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065135
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9064856
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587765
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998646
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836815
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998660
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065065
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998621
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998609
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065132
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 18197163
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998637

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate (CID 9065029) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate is COCc1cccc(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] 3-(methoxymethyl)benzoate?
The InChIKey is SLNUOBVQJVNHCH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13-7-9-17(10-8-13)20-18(21)14(2)24-19(22)16-6-4-5-15(11-16)12-23-3/h4-11,14H,12H2,1-3H3,(H,20,21)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate has a molecular weight of 327.38 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate is sourced from PubChem (CID 9065029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).