[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate

C18H17BrN2O4 — CID 7476764

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C18H17BrN2O4/c1-11(25-18(24)15-5-3-4-6-16(15)19)17(23)21-14-9-7-13(8-10-14)20-12(2)22/h3-11H,1-2H3,(H,20,22)(H,21,23)/t11-/m0/s1
InChIKeyJDRPGKVMVUTDHM-NSHDSACASA-N
MW405.25 g/mol
LogP3.59
Rot. Bonds5

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate (PubChem CID 7476764) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
PubChem CID7476764
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C18H17BrN2O4/c1-11(25-18(24)15-5-3-4-6-16(15)19)17(23)21-14-9-7-13(8-10-14)20-12(2)22/h3-11H,1-2H3,(H,20,22)(H,21,23)/t11-/m0/s1
InChIKeyJDRPGKVMVUTDHM-NSHDSACASA-N
XLogP3.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 4613859
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7775371
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
CID 16539796
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484464
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623845
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926871
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926872
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658426
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 9412570
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8855749
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 47004055

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate (CID 7476764) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate is CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
The InChIKey is JDRPGKVMVUTDHM-NSHDSACASA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-11(25-18(24)15-5-3-4-6-16(15)19)17(23)21-14-9-7-13(8-10-14)20-12(2)22/h3-11H,1-2H3,(H,20,22)(H,21,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate has a molecular weight of 405.25 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate is sourced from PubChem (CID 7476764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).