ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride

C14H20BrClN2O3 — CID 119316759

IUPACethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride
SMILESCCOC(=O)CC(NC(=O)CCN)c1ccc(Br)cc1.Cl
InChIInChI=1S/C14H19BrN2O3.ClH/c1-2-20-14(19)9-12(17-13(18)7-8-16)10-3-5-11(15)6-4-10;/h3-6,12H,2,7-9,16H2,1H3,(H,17,18);1H
InChIKeyNPFAYYGDKSNPDF-UHFFFAOYSA-N
MW379.68 g/mol
LogP2.33
Rot. Bonds7

About ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride

ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride (PubChem CID 119316759) has the molecular formula C14H20BrClN2O3 and a molecular weight of 379.68 g/mol. Its IUPAC name is ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride
PubChem CID119316759
Molecular FormulaC14H20BrClN2O3
Molecular Weight379.68 g/mol
Exact Mass378.03
IUPAC Nameethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride
SMILESCCOC(=O)CC(NC(=O)CCN)c1ccc(Br)cc1.Cl
InChIInChI=1S/C14H19BrN2O3.ClH/c1-2-20-14(19)9-12(17-13(18)7-8-16)10-3-5-11(15)6-4-10;/h3-6,12H,2,7-9,16H2,1H3,(H,17,18);1H
InChIKeyNPFAYYGDKSNPDF-UHFFFAOYSA-N
XLogP2.33
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.68
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate
CID 119771874
methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate
CID 96528487
ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
CID 5010923
ethyl 3-(4-bromophenyl)-3-(piperidine-4-carbonylamino)propanoate;hydrochloride
CID 119316763
ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate
CID 12986288
ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 178130021
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
3-amino-N-[1-(4-chlorophenyl)propyl]propanamide;hydrochloride
CID 119276743
(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036
2-amino-N-[1-(4-bromophenyl)propyl]acetamide
CID 43233777
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride (CID 119316759) is ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride is CCOC(=O)CC(NC(=O)CCN)c1ccc(Br)cc1.Cl.
What is the InChIKey of ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride?
The InChIKey is NPFAYYGDKSNPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3.ClH/c1-2-20-14(19)9-12(17-13(18)7-8-16)10-3-5-11(15)6-4-10;/h3-6,12H,2,7-9,16H2,1H3,(H,17,18);1H.
What are the key properties of ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride?
ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride has a molecular weight of 379.68 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride is sourced from PubChem (CID 119316759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).