[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate

C14H17BrN2O4 — CID 7197466

IUPAC[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)O[C@@H](C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H17BrN2O4/c1-9(21-13(19)7-8-16-10(2)18)14(20)17-12-5-3-11(15)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,16,18)(H,17,20)/t9-/m0/s1
InChIKeyNISYHENTKFJRPB-VIFPVBQESA-N
MW357.20 g/mol
LogP1.85
Rot. Bonds6

About [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate

[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate (PubChem CID 7197466) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate.

Molecular Properties

Compound Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
PubChem CID7197466
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)O[C@@H](C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H17BrN2O4/c1-9(21-13(19)7-8-16-10(2)18)14(20)17-12-5-3-11(15)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,16,18)(H,17,20)/t9-/m0/s1
InChIKeyNISYHENTKFJRPB-VIFPVBQESA-N
XLogP1.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 8860516
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 7132411
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
CID 7805323
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46794676
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 8671963
(1-anilino-1-oxopropan-2-yl) 3-[(2-phenylacetyl)amino]propanoate
CID 46695851
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate
CID 8642054
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306348
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] propanoate
CID 7851109
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 2435272
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791456
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842589

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate?
The IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate (CID 7197466) is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate.
What is the SMILES notation for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate?
The canonical SMILES for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate is CC(=O)NCCC(=O)O[C@@H](C)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate?
The InChIKey is NISYHENTKFJRPB-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-9(21-13(19)7-8-16-10(2)18)14(20)17-12-5-3-11(15)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,16,18)(H,17,20)/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate?
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate has a molecular weight of 357.20 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate is sourced from PubChem (CID 7197466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).