[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate

C17H18N2O3 — CID 41013414

IUPAC[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)c1N
InChIInChI=1S/C17H18N2O3/c1-11-7-6-10-14(15(11)18)17(21)22-12(2)16(20)19-13-8-4-3-5-9-13/h3-10,12H,18H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyKMEMYFYSLKSXQV-GFCCVEGCSA-N
MW298.34 g/mol
LogP2.76
Rot. Bonds4

About [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate

[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate (PubChem CID 41013414) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
PubChem CID41013414
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)c1N
InChIInChI=1S/C17H18N2O3/c1-11-7-6-10-14(15(11)18)17(21)22-12(2)16(20)19-13-8-4-3-5-9-13/h3-10,12H,18H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyKMEMYFYSLKSXQV-GFCCVEGCSA-N
XLogP2.76
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.76
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

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 17419619
(1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate
CID 18122534
[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509622
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765209
[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 60719924
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2534576
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3-methylbenzoate
CID 46675498
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 46815266
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765177
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765207
[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149241
[(2S)-1-anilino-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498436

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate?
The IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate (CID 41013414) is [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate.
What is the SMILES notation for [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate?
The canonical SMILES for [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate is Cc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)c1N.
What is the InChIKey of [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate?
The InChIKey is KMEMYFYSLKSXQV-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-7-6-10-14(15(11)18)17(21)22-12(2)16(20)19-13-8-4-3-5-9-13/h3-10,12H,18H2,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate?
[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate has a molecular weight of 298.34 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate is sourced from PubChem (CID 41013414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).