methyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate

C20H21BrN2O4 — CID 78839781

IUPACmethyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(NC(=O)CCc2cccc(Br)c2)cc1
InChIInChI=1S/C20H21BrN2O4/c1-27-19(25)11-12-22-20(26)15-6-8-17(9-7-15)23-18(24)10-5-14-3-2-4-16(21)13-14/h2-4,6-9,13H,5,10-12H2,1H3,(H,22,26)(H,23,24)
InChIKeyYCWIKGCYKGEKHB-UHFFFAOYSA-N
MW433.30 g/mol
LogP3.31
Rot. Bonds8

About methyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate

methyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate (PubChem CID 78839781) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is methyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate
PubChem CID78839781
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Namemethyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(NC(=O)CCc2cccc(Br)c2)cc1
InChIInChI=1S/C20H21BrN2O4/c1-27-19(25)11-12-22-20(26)15-6-8-17(9-7-15)23-18(24)10-5-14-3-2-4-16(21)13-14/h2-4,6-9,13H,5,10-12H2,1H3,(H,22,26)(H,23,24)
InChIKeyYCWIKGCYKGEKHB-UHFFFAOYSA-N
XLogP3.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate
CID 86917315
methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate
CID 119277505
methyl 3-[[4-[(2-aminoacetyl)amino]benzoyl]amino]propanoate;hydrochloride
CID 119277484
N-(2-phenylethyl)-4-(3-phenylpropanoylamino)benzamide
CID 1296529
N-[[4-[3-(3-bromophenyl)propanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108925744
N-[2-(3-bromophenyl)ethyl]benzamide
CID 90847047
3-(3-bromophenyl)-N-(3-hydroxyphenyl)propanamide
CID 78783817
N,N'-bis[4-(2-methoxyethylcarbamoyl)phenyl]hexanediamide
CID 17218594
3-[3-(3-bromophenyl)propanoylamino]propanoic acid
CID 43240494
3-bromo-N-[4-(3-methoxypropylcarbamoyl)phenyl]benzamide
CID 54790791
methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate
CID 120587768
methyl 3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoate
CID 28638135

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate (CID 78839781) is methyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(NC(=O)CCc2cccc(Br)c2)cc1.
What is the InChIKey of methyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate?
The InChIKey is YCWIKGCYKGEKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-27-19(25)11-12-22-20(26)15-6-8-17(9-7-15)23-18(24)10-5-14-3-2-4-16(21)13-14/h2-4,6-9,13H,5,10-12H2,1H3,(H,22,26)(H,23,24).
What are the key properties of methyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate?
methyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate has a molecular weight of 433.30 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate is sourced from PubChem (CID 78839781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).