2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid

C16H27NO3S — CID 115569413

IUPAC2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H27NO3S/c18-15(11-21-12-16(19)20)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h13-14H,1-12H2,(H,19,20)
InChIKeyHZYAWPOFMYWDIJ-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.30
Rot. Bonds6

About 2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 115569413) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID115569413
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H27NO3S/c18-15(11-21-12-16(19)20)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h13-14H,1-12H2,(H,19,20)
InChIKeyHZYAWPOFMYWDIJ-UHFFFAOYSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dicyclohexyl-2-iodoacetamide
CID 71405486
2-[2-[cyclopropyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569015
N-cyclopentyl-N-cyclopropyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 112818376
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N,N-dicyclohexylacetamide
CID 859358
3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43092591
N',N'-dicyclohexyl-N-hydroxypropanediamide
CID 3049615
4-(dicyclohexylamino)-4-oxobutanoate
CID 40784781
[carboxy(cyclohexyl)amino]methyl-cyclohexylcarbamic acid
CID 151845320
N',N'-dicyclohexylpropanediamide;titanium(2+);dichloride
CID 173136057
2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81222368
2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569741
2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-cyclopentyl-N-cyclopropylacetamide
CID 112823744

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid (CID 115569413) is 2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is HZYAWPOFMYWDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c18-15(11-21-12-16(19)20)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h13-14H,1-12H2,(H,19,20).
What are the key properties of 2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 313.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 115569413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).