benzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate

C18H22N2O5S — CID 97086424

IUPACbenzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate
SMILESC[C@H](CC(=O)NS(=O)(=O)CCC(=O)OCc1ccccc1)n1cccc1
InChIInChI=1S/C18H22N2O5S/c1-15(20-10-5-6-11-20)13-17(21)19-26(23,24)12-9-18(22)25-14-16-7-3-2-4-8-16/h2-8,10-11,15H,9,12-14H2,1H3,(H,19,21)/t15-/m1/s1
InChIKeyICXUNMKNAXFXOX-OAHLLOKOSA-N
MW378.45 g/mol
LogP2.02
Rot. Bonds9

About benzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate

benzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate (PubChem CID 97086424) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is benzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate
PubChem CID97086424
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Namebenzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate
SMILESC[C@H](CC(=O)NS(=O)(=O)CCC(=O)OCc1ccccc1)n1cccc1
InChIInChI=1S/C18H22N2O5S/c1-15(20-10-5-6-11-20)13-17(21)19-26(23,24)12-9-18(22)25-14-16-7-3-2-4-8-16/h2-8,10-11,15H,9,12-14H2,1H3,(H,19,21)/t15-/m1/s1
InChIKeyICXUNMKNAXFXOX-OAHLLOKOSA-N
XLogP2.02
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-[[(1R)-1-(4-ethylphenyl)ethyl]sulfamoyl]propanoate
CID 97059231
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
3-pyrrol-1-ylbutanehydrazide;hydrochloride
CID 130629139
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
5-O-benzyl 1-O-methyl 2-formamidopentanedioate
CID 143275903
benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate
CID 54570824
benzyl 4-amino-3-methylpentanoate
CID 174893438
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
benzyl (4S)-4-fluoropentanoate
CID 162416936

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate?
The IUPAC name of benzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate (CID 97086424) is benzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate.
What is the SMILES notation for benzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate?
The canonical SMILES for benzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate is C[C@H](CC(=O)NS(=O)(=O)CCC(=O)OCc1ccccc1)n1cccc1.
What is the InChIKey of benzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate?
The InChIKey is ICXUNMKNAXFXOX-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-15(20-10-5-6-11-20)13-17(21)19-26(23,24)12-9-18(22)25-14-16-7-3-2-4-8-16/h2-8,10-11,15H,9,12-14H2,1H3,(H,19,21)/t15-/m1/s1.
What are the key properties of benzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate?
benzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate has a molecular weight of 378.45 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(3R)-3-pyrrol-1-ylbutanoyl]sulfamoyl]propanoate is sourced from PubChem (CID 97086424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).