[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate

C18H17ClN2O4 — CID 41323939

IUPAC[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C18H17ClN2O4/c1-10(22)13-5-3-4-6-16(13)21-17(23)11(2)25-18(24)12-7-8-14(19)15(20)9-12/h3-9,11H,20H2,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyGFJKVOUBWNOHDF-NSHDSACASA-N
MW360.80 g/mol
LogP3.31
Rot. Bonds5

About [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate

[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate (PubChem CID 41323939) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
PubChem CID41323939
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C18H17ClN2O4/c1-10(22)13-5-3-4-6-16(13)21-17(23)11(2)25-18(24)12-7-8-14(19)15(20)9-12/h3-9,11H,20H2,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyGFJKVOUBWNOHDF-NSHDSACASA-N
XLogP3.31
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 17417404
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951639
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 46619801
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 95325839
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23887959
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 41235805
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764915
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16567085
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41197855
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 46629476
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619692

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The IUPAC name of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate (CID 41323939) is [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate is CC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The InChIKey is GFJKVOUBWNOHDF-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-10(22)13-5-3-4-6-16(13)21-17(23)11(2)25-18(24)12-7-8-14(19)15(20)9-12/h3-9,11H,20H2,1-2H3,(H,21,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate has a molecular weight of 360.80 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 41323939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).