[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate

C16H15ClN2O3 — CID 95325839

IUPAC[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
SMILESC[C@H](OC(=O)c1cccc(N)c1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H15ClN2O3/c1-10(15(20)19-14-8-3-2-7-13(14)17)22-16(21)11-5-4-6-12(18)9-11/h2-10H,18H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyUGEBDIQLJTYPBZ-JTQLQIEISA-N
MW318.76 g/mol
LogP3.11
Rot. Bonds4

About [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate (PubChem CID 95325839) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
PubChem CID95325839
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
SMILESC[C@H](OC(=O)c1cccc(N)c1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H15ClN2O3/c1-10(15(20)19-14-8-3-2-7-13(14)17)22-16(21)11-5-4-6-12(18)9-11/h2-10H,18H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyUGEBDIQLJTYPBZ-JTQLQIEISA-N
XLogP3.11
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.11
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-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23887959
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41197855
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 4249585
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 5227047
2-(3-aminophenoxy)-N-(2-chlorophenyl)propanamide
CID 82027601
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23887938
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7478364
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 27343027
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate
CID 60665618
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449982
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 4613868

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate?
The IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate (CID 95325839) is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate.
What is the SMILES notation for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate?
The canonical SMILES for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate is C[C@H](OC(=O)c1cccc(N)c1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate?
The InChIKey is UGEBDIQLJTYPBZ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-10(15(20)19-14-8-3-2-7-13(14)17)22-16(21)11-5-4-6-12(18)9-11/h2-10H,18H2,1H3,(H,19,20)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate?
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate has a molecular weight of 318.76 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate is sourced from PubChem (CID 95325839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).