4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid

C17H27N3O5S — CID 122087045

IUPAC4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCCC(C)NS(=O)(=O)c1cccc(NC(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C17H27N3O5S/c1-5-12(2)20-26(24,25)14-8-6-7-13(11-14)18-16(23)19-17(3,4)10-9-15(21)22/h6-8,11-12,20H,5,9-10H2,1-4H3,(H,21,22)(H2,18,19,23)
InChIKeyJGDNJFPDFVHGRT-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.53
Rot. Bonds9

About 4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid

4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 122087045) has the molecular formula C17H27N3O5S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID122087045
Molecular FormulaC17H27N3O5S
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC Name4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCCC(C)NS(=O)(=O)c1cccc(NC(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C17H27N3O5S/c1-5-12(2)20-26(24,25)14-8-6-7-13(11-14)18-16(23)19-17(3,4)10-9-15(21)22/h6-8,11-12,20H,5,9-10H2,1-4H3,(H,21,22)(H2,18,19,23)
InChIKeyJGDNJFPDFVHGRT-UHFFFAOYSA-N
XLogP2.53
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[3-(butan-2-ylsulfamoyl)phenyl]propanamide;hydrochloride
CID 119341505
4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107809515
1-amino-N-[3-(butan-2-ylsulfamoyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119341523
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122086280
4-methyl-4-[[3-(2-oxoazetidin-1-yl)phenyl]carbamoylamino]pentanoic acid
CID 122092164
3-(butan-2-ylsulfamoyl)-N-tert-butylbenzamide
CID 109062923
4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122091461
4-methyl-4-[(3-pyrazol-1-ylphenyl)carbamoylamino]pentanoic acid
CID 122076454
4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid
CID 122088062
N-[(2R)-butan-2-yl]-3-[(4-ethylphenyl)sulfonylamino]benzenesulfonamide
CID 124587750
4-(butan-2-ylsulfamoyl)-N-(3-hydroxyphenyl)benzamide
CID 78783239

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid (CID 122087045) is 4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid is CCC(C)NS(=O)(=O)c1cccc(NC(=O)NC(C)(C)CCC(=O)O)c1.
What is the InChIKey of 4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is JGDNJFPDFVHGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5S/c1-5-12(2)20-26(24,25)14-8-6-7-13(11-14)18-16(23)19-17(3,4)10-9-15(21)22/h6-8,11-12,20H,5,9-10H2,1-4H3,(H,21,22)(H2,18,19,23).
What are the key properties of 4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 385.49 g/mol, XLogP of 2.53, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122087045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).