3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid

C18H27N3O3S — CID 24946976

IUPAC3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid
SMILESCCCSc1nc(NCCC(=O)O)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C18H27N3O3S/c1-2-12-25-18-14(17(24)20-13-6-4-3-5-7-13)8-9-15(21-18)19-11-10-16(22)23/h8-9,13H,2-7,10-12H2,1H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyTWSMMGCFKFUITI-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.53
Rot. Bonds9

About 3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid

3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid (PubChem CID 24946976) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid
PubChem CID24946976
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid
SMILESCCCSc1nc(NCCC(=O)O)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C18H27N3O3S/c1-2-12-25-18-14(17(24)20-13-6-4-3-5-7-13)8-9-15(21-18)19-11-10-16(22)23/h8-9,13H,2-7,10-12H2,1H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyTWSMMGCFKFUITI-UHFFFAOYSA-N
XLogP3.53
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid with MolForge

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Related Compounds

1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid
CID 69178250
4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 24946798
2-[4-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-2-hydroxyphenyl]acetic acid
CID 151010062
2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid
CID 24947351
(3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid
CID 160574706
3-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid;2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 162253105
N-(oxan-4-yl)-6-piperidin-1-yl-2-propylsulfanylpyridine-3-carboxamide
CID 141207988
[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl] cyclopropanecarboxylate
CID 67246238
2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid
CID 24947349
4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid
CID 68564127
N-(4-tert-butylcyclohexyl)-2-propylsulfanylpyridine-3-carboxamide
CID 44760772
6-chloro-N-cyclohexyl-2-(propylamino)pyridine-3-carboxamide
CID 59830775

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid (CID 24946976) is 3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid is CCCSc1nc(NCCC(=O)O)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid?
The InChIKey is TWSMMGCFKFUITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-2-12-25-18-14(17(24)20-13-6-4-3-5-7-13)8-9-15(21-18)19-11-10-16(22)23/h8-9,13H,2-7,10-12H2,1H3,(H,19,21)(H,20,24)(H,22,23).
What are the key properties of 3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid?
3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid has a molecular weight of 365.50 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 24946976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).