methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate

C19H21BrN2O5S — CID 46657423

IUPACmethyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C19H21BrN2O5S/c1-27-19(24)13-17(14-5-3-2-4-6-14)22-18(23)11-12-21-28(25,26)16-9-7-15(20)8-10-16/h2-10,17,21H,11-13H2,1H3,(H,22,23)
InChIKeyZWJYPQPPRDOOPH-UHFFFAOYSA-N
MW469.36 g/mol
LogP2.54
Rot. Bonds9

About methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate

methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate (PubChem CID 46657423) has the molecular formula C19H21BrN2O5S and a molecular weight of 469.36 g/mol. Its IUPAC name is methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
PubChem CID46657423
Molecular FormulaC19H21BrN2O5S
Molecular Weight469.36 g/mol
Exact Mass468.04
IUPAC Namemethyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C19H21BrN2O5S/c1-27-19(24)13-17(14-5-3-2-4-6-14)22-18(23)11-12-21-28(25,26)16-9-7-15(20)8-10-16/h2-10,17,21H,11-13H2,1H3,(H,22,23)
InChIKeyZWJYPQPPRDOOPH-UHFFFAOYSA-N
XLogP2.54
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
CID 24554440
methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470
methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate
CID 55440320
methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate
CID 55439601
methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
CID 101427292
ethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate
CID 99815138
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
3-[(4-chlorophenyl)sulfonylamino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]propanamide
CID 8937587
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
3-[(4-bromophenyl)sulfonylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 55433081
N-[1-(4-bromophenyl)propyl]-3-[(3,4-difluorophenyl)sulfonylamino]propanamide
CID 43011602
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate (CID 46657423) is methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate is COC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate?
The InChIKey is ZWJYPQPPRDOOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O5S/c1-27-19(24)13-17(14-5-3-2-4-6-14)22-18(23)11-12-21-28(25,26)16-9-7-15(20)8-10-16/h2-10,17,21H,11-13H2,1H3,(H,22,23).
What are the key properties of methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate?
methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate has a molecular weight of 469.36 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 46657423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).