3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid

C19H26N2O4S — CID 119177043

IUPAC3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid
SMILESCN(C(=O)CSc1ccccc1C(=O)NCCC(=O)O)C1CCCCC1
InChIInChI=1S/C19H26N2O4S/c1-21(14-7-3-2-4-8-14)17(22)13-26-16-10-6-5-9-15(16)19(25)20-12-11-18(23)24/h5-6,9-10,14H,2-4,7-8,11-13H2,1H3,(H,20,25)(H,23,24)
InChIKeyDIBJSPXUXXVINQ-UHFFFAOYSA-N
MW378.49 g/mol
LogP2.77
Rot. Bonds8

About 3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid

3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid (PubChem CID 119177043) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid
PubChem CID119177043
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid
SMILESCN(C(=O)CSc1ccccc1C(=O)NCCC(=O)O)C1CCCCC1
InChIInChI=1S/C19H26N2O4S/c1-21(14-7-3-2-4-8-14)17(22)13-26-16-10-6-5-9-15(16)19(25)20-12-11-18(23)24/h5-6,9-10,14H,2-4,7-8,11-13H2,1H3,(H,20,25)(H,23,24)
InChIKeyDIBJSPXUXXVINQ-UHFFFAOYSA-N
XLogP2.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 112765032
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 31737743
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-piperidin-4-ylbenzamide
CID 119388889
N-butan-2-yl-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzamide
CID 55334635
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 55408612
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887920
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(1-methylpyrazol-3-yl)benzamide
CID 51237876
4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid
CID 119170730
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide
CID 55332093
ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate
CID 3253986
N-cyclohexyl-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide
CID 46449832
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide
CID 55551435

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid (CID 119177043) is 3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid is CN(C(=O)CSc1ccccc1C(=O)NCCC(=O)O)C1CCCCC1.
What is the InChIKey of 3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid?
The InChIKey is DIBJSPXUXXVINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-21(14-7-3-2-4-8-14)17(22)13-26-16-10-6-5-9-15(16)19(25)20-12-11-18(23)24/h5-6,9-10,14H,2-4,7-8,11-13H2,1H3,(H,20,25)(H,23,24).
What are the key properties of 3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid?
3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid has a molecular weight of 378.49 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 119177043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).