4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid

C22H34N2O7S — CID 142640112

IUPAC4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid
SMILESCCCCNS(=O)(=O)[C@@H](Cc1ccc(C(=O)NCCCC(=O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O7S/c1-5-6-14-24-32(29,30)18(21(28)31-22(2,3)4)15-16-9-11-17(12-10-16)20(27)23-13-7-8-19(25)26/h9-12,18,24H,5-8,13-15H2,1-4H3,(H,23,27)(H,25,26)/t18-/m0/s1
InChIKeyZSHSHPNEQHYCCA-SFHVURJKSA-N
MW470.59 g/mol
LogP2.25
Rot. Bonds13

About 4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid

4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid (PubChem CID 142640112) has the molecular formula C22H34N2O7S and a molecular weight of 470.59 g/mol. Its IUPAC name is 4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid
PubChem CID142640112
Molecular FormulaC22H34N2O7S
Molecular Weight470.59 g/mol
Exact Mass470.21
IUPAC Name4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid
SMILESCCCCNS(=O)(=O)[C@@H](Cc1ccc(C(=O)NCCCC(=O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O7S/c1-5-6-14-24-32(29,30)18(21(28)31-22(2,3)4)15-16-9-11-17(12-10-16)20(27)23-13-7-8-19(25)26/h9-12,18,24H,5-8,13-15H2,1-4H3,(H,23,27)(H,25,26)/t18-/m0/s1
InChIKeyZSHSHPNEQHYCCA-SFHVURJKSA-N
XLogP2.25
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid with MolForge

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Related Compounds

tert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate
CID 142640117
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
4-[(4-hexanoylbenzoyl)amino]butanoic acid
CID 174552698
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid
CID 82033642
4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 43239271
6-[[4-(tert-butylsulfamoyl)benzoyl]amino]hexanoic acid
CID 119219755
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
tert-butyl N-[3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887005
4-tert-butyl-N-nonylbenzamide
CID 4642451
N-butyl-4-(pentylsulfamoyl)benzamide
CID 109058608
4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid
CID 70541790

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid (CID 142640112) is 4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid is CCCCNS(=O)(=O)[C@@H](Cc1ccc(C(=O)NCCCC(=O)O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid?
The InChIKey is ZSHSHPNEQHYCCA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H34N2O7S/c1-5-6-14-24-32(29,30)18(21(28)31-22(2,3)4)15-16-9-11-17(12-10-16)20(27)23-13-7-8-19(25)26/h9-12,18,24H,5-8,13-15H2,1-4H3,(H,23,27)(H,25,26)/t18-/m0/s1.
What are the key properties of 4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid?
4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid has a molecular weight of 470.59 g/mol, XLogP of 2.25, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2S)-2-(butylsulfamoyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 142640112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).