2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid

C19H22N2O5S — CID 119211489

IUPAC2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C19H22N2O5S/c1-3-13(2)17(19(23)24)20-18(22)14-8-7-9-15(12-14)21-27(25,26)16-10-5-4-6-11-16/h4-13,17,21H,3H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyUCOGBIZWBRDQQQ-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.72
Rot. Bonds8

About 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid

2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid (PubChem CID 119211489) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid
PubChem CID119211489
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C19H22N2O5S/c1-3-13(2)17(19(23)24)20-18(22)14-8-7-9-15(12-14)21-27(25,26)16-10-5-4-6-11-16/h4-13,17,21H,3H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyUCOGBIZWBRDQQQ-UHFFFAOYSA-N
XLogP2.72
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid
CID 119193995
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
3-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119211691
N-[(2S)-butan-2-yl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 41448539
3-(benzenesulfonamido)-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 132611720
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
3-(benzenesulfonamido)-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 55657574
3-[(4-methylphenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 19062382
3-[(4-methylphenyl)sulfonylamino]-N-pentan-2-ylbenzamide
CID 19062395
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
2-[[3-(benzenesulfonamido)benzoyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 41466932

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid (CID 119211489) is 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid?
The InChIKey is UCOGBIZWBRDQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-3-13(2)17(19(23)24)20-18(22)14-8-7-9-15(12-14)21-27(25,26)16-10-5-4-6-11-16/h4-13,17,21H,3H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid?
2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 390.46 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119211489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).