[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate

C19H20N2O4 — CID 7953511

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C19H20N2O4/c1-12(22)14-7-6-8-15(11-14)21-18(23)13(2)25-19(24)16-9-4-5-10-17(16)20-3/h4-11,13,20H,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyFUTKSAMNPIUKEO-ZDUSSCGKSA-N
MW340.38 g/mol
LogP3.11
Rot. Bonds6

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate (PubChem CID 7953511) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
PubChem CID7953511
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C19H20N2O4/c1-12(22)14-7-6-8-15(11-14)21-18(23)13(2)25-19(24)16-9-4-5-10-17(16)20-3/h4-11,13,20H,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyFUTKSAMNPIUKEO-ZDUSSCGKSA-N
XLogP3.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623845
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(methylamino)benzoate
CID 7953763
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7670970
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606094
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786471
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 55325734
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365571
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7780965
[1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46425878
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42900821

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate (CID 7953511) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate?
The InChIKey is FUTKSAMNPIUKEO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12(22)14-7-6-8-15(11-14)21-18(23)13(2)25-19(24)16-9-4-5-10-17(16)20-3/h4-11,13,20H,1-3H3,(H,21,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate has a molecular weight of 340.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate is sourced from PubChem (CID 7953511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).