[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate

C16H15BrN2O3 — CID 7149241

IUPAC[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
SMILESC[C@@H](OC(=O)c1cc(Br)ccc1N)C(=O)Nc1ccccc1
InChIInChI=1S/C16H15BrN2O3/c1-10(15(20)19-12-5-3-2-4-6-12)22-16(21)13-9-11(17)7-8-14(13)18/h2-10H,18H2,1H3,(H,19,20)/t10-/m1/s1
InChIKeyVXCDOVGXOBAEDG-SNVBAGLBSA-N
MW363.21 g/mol
LogP3.22
Rot. Bonds4

About [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate

[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate (PubChem CID 7149241) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
PubChem CID7149241
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Name[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
SMILESC[C@@H](OC(=O)c1cc(Br)ccc1N)C(=O)Nc1ccccc1
InChIInChI=1S/C16H15BrN2O3/c1-10(15(20)19-12-5-3-2-4-6-12)22-16(21)13-9-11(17)7-8-14(13)18/h2-10H,18H2,1H3,(H,19,20)/t10-/m1/s1
InChIKeyVXCDOVGXOBAEDG-SNVBAGLBSA-N
XLogP3.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.22
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-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149266
[(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365616
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate
CID 55307366
[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 41013414
[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509622
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365571
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate
CID 46629383
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476764
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926974
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959903
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938774
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781090

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate?
The IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate (CID 7149241) is [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate?
The canonical SMILES for [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate is C[C@@H](OC(=O)c1cc(Br)ccc1N)C(=O)Nc1ccccc1.
What is the InChIKey of [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate?
The InChIKey is VXCDOVGXOBAEDG-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-10(15(20)19-12-5-3-2-4-6-12)22-16(21)13-9-11(17)7-8-14(13)18/h2-10H,18H2,1H3,(H,19,20)/t10-/m1/s1.
What are the key properties of [(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate?
[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate has a molecular weight of 363.21 g/mol, XLogP of 3.22, 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-5-bromobenzoate is sourced from PubChem (CID 7149241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).