4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid

C20H28N2O4S — CID 119170730

IUPAC4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ccccc1SCC(=O)NCC1CCCCC1
InChIInChI=1S/C20H28N2O4S/c23-18(22-13-15-7-2-1-3-8-15)14-27-17-10-5-4-9-16(17)20(26)21-12-6-11-19(24)25/h4-5,9-10,15H,1-3,6-8,11-14H2,(H,21,26)(H,22,23)(H,24,25)
InChIKeyWTVCCYIVRGIJLB-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.07
Rot. Bonds10

About 4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid

4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid (PubChem CID 119170730) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid
PubChem CID119170730
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ccccc1SCC(=O)NCC1CCCCC1
InChIInChI=1S/C20H28N2O4S/c23-18(22-13-15-7-2-1-3-8-15)14-27-17-10-5-4-9-16(17)20(26)21-12-6-11-19(24)25/h4-5,9-10,15H,1-3,6-8,11-14H2,(H,21,26)(H,22,23)(H,24,25)
InChIKeyWTVCCYIVRGIJLB-UHFFFAOYSA-N
XLogP3.07
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 119384780
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 26796067
2-[2-[[(2-chlorobenzoyl)amino]carbamoyl]phenyl]sulfanyl-N-(cyclohexylmethyl)acetamide
CID 55333923
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(furan-3-ylmethyl)benzamide
CID 55838539
N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide
CID 18164498
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 112793176
2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 43169836
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(3,4-dimethylphenyl)benzamide
CID 26915377
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 26365131
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 55576173
N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide
CID 18160095
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide
CID 52702217

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid (CID 119170730) is 4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1ccccc1SCC(=O)NCC1CCCCC1.
What is the InChIKey of 4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid?
The InChIKey is WTVCCYIVRGIJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c23-18(22-13-15-7-2-1-3-8-15)14-27-17-10-5-4-9-16(17)20(26)21-12-6-11-19(24)25/h4-5,9-10,15H,1-3,6-8,11-14H2,(H,21,26)(H,22,23)(H,24,25).
What are the key properties of 4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid?
4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid has a molecular weight of 392.52 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid is sourced from PubChem (CID 119170730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).