[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate

C18H17BrN2O4 — CID 2593861

IUPAC[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O4/c1-12(20-17(23)13-5-3-2-4-6-13)18(24)25-11-16(22)21-15-9-7-14(19)8-10-15/h2-10,12H,11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyBQJSTLBHVVGKIU-LBPRGKRZSA-N
MW405.25 g/mol
LogP2.75
Rot. Bonds6

About [2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate

[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate (PubChem CID 2593861) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
PubChem CID2593861
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O4/c1-12(20-17(23)13-5-3-2-4-6-13)18(24)25-11-16(22)21-15-9-7-14(19)8-10-15/h2-10,12H,11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyBQJSTLBHVVGKIU-LBPRGKRZSA-N
XLogP2.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2594012
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571920
[2-(4-benzamidophenyl)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 55927240
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate
CID 4260264
2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880148
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884724
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593799
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884835
[2-(4-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563182
4-[[2-(4-bromophenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43887517
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880507
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate
CID 7571839

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate (CID 2593861) is [2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate is C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate?
The InChIKey is BQJSTLBHVVGKIU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-12(20-17(23)13-5-3-2-4-6-13)18(24)25-11-16(22)21-15-9-7-14(19)8-10-15/h2-10,12H,11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1.
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate?
[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate has a molecular weight of 405.25 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate is sourced from PubChem (CID 2593861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).