3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid

C16H22N2O5S — CID 122075899

IUPAC3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C16H22N2O5S/c1-18(11-10-15(19)20)16(21)17-12-6-8-14(9-7-12)24(22,23)13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyMNCHUSKTRXIDKO-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.34
Rot. Bonds6

About 3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid

3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 122075899) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid
PubChem CID122075899
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C16H22N2O5S/c1-18(11-10-15(19)20)16(21)17-12-6-8-14(9-7-12)24(22,23)13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyMNCHUSKTRXIDKO-UHFFFAOYSA-N
XLogP2.34
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid
CID 119362869
3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea
CID 86988743
N-(4-cyclopentylsulfonylphenyl)butanamide
CID 110778666
1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea
CID 86802266
N-(4-cyclopentylsulfonylphenyl)-3-phenylbutanamide
CID 42957046
4-[4-[cyclohexyl(methyl)sulfamoyl]anilino]-4-oxobutanoic acid
CID 1266303
3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
CID 115378615
N-(4-cyclopentylsulfonylphenyl)-2-(cyclopropylmethoxy)propanamide
CID 86847260
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
N-[4-(dipropylsulfamoyl)phenyl]cyclohexanecarboxamide
CID 1213799
3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122084918
2-[[4-(dimethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 3947885

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid (CID 122075899) is 3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1.
What is the InChIKey of 3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is MNCHUSKTRXIDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-18(11-10-15(19)20)16(21)17-12-6-8-14(9-7-12)24(22,23)13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid?
3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 354.43 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122075899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).