ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate

C16H23BrN2O3 — CID 119771874

IUPACethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)C(C)CNC)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O3/c1-4-22-15(20)9-14(12-5-7-13(17)8-6-12)19-16(21)11(2)10-18-3/h5-8,11,14,18H,4,9-10H2,1-3H3,(H,19,21)
InChIKeyPEHXNDBLAGLORC-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.42
Rot. Bonds8

About ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate

ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate (PubChem CID 119771874) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate
PubChem CID119771874
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Nameethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)C(C)CNC)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O3/c1-4-22-15(20)9-14(12-5-7-13(17)8-6-12)19-16(21)11(2)10-18-3/h5-8,11,14,18H,4,9-10H2,1-3H3,(H,19,21)
InChIKeyPEHXNDBLAGLORC-UHFFFAOYSA-N
XLogP2.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride
CID 119316759
ethyl 3-[[1-(4-bromophenyl)-2-(methylamino)ethyl]amino]propanoate
CID 145398379
methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774586
3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid
CID 119188774
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 119737239
ethyl 3-(4-bromophenyl)-3-(piperidine-4-carbonylamino)propanoate;hydrochloride
CID 119316763
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417
ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate
CID 95358471
ethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate
CID 143084603
ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359959

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate?
The IUPAC name of ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate (CID 119771874) is ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate is CCOC(=O)CC(NC(=O)C(C)CNC)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate?
The InChIKey is PEHXNDBLAGLORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-4-22-15(20)9-14(12-5-7-13(17)8-6-12)19-16(21)11(2)10-18-3/h5-8,11,14,18H,4,9-10H2,1-3H3,(H,19,21).
What are the key properties of ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate?
ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate has a molecular weight of 371.28 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 119771874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).