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

C17H17ClN2O3 — CID 7864414

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2N)cc1
InChIInChI=1S/C17H17ClN2O3/c1-10-3-6-13(7-4-10)20-16(21)11(2)23-17(22)14-8-5-12(18)9-15(14)19/h3-9,11H,19H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyLIJNUHIKLBXKQW-NSHDSACASA-N
MW332.79 g/mol
LogP3.41
Rot. Bonds4

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

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate (PubChem CID 7864414) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
PubChem CID7864414
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2N)cc1
InChIInChI=1S/C17H17ClN2O3/c1-10-3-6-13(7-4-10)20-16(21)11(2)23-17(22)14-8-5-12(18)9-15(14)19/h3-9,11H,19H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyLIJNUHIKLBXKQW-NSHDSACASA-N
XLogP3.41
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7365903
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568149
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 5003205
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 7149004
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7508960
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 8602840
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567606
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2554772
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864474
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7581899
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 60718359

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate (CID 7864414) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2N)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The InChIKey is LIJNUHIKLBXKQW-NSHDSACASA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-10-3-6-13(7-4-10)20-16(21)11(2)23-17(22)14-8-5-12(18)9-15(14)19/h3-9,11H,19H2,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate has a molecular weight of 332.79 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 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] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 7864414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).