2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid

C11H19NO3S2 — CID 104588508

IUPAC2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCSC1CCCC(NC(=O)CSCC(=O)O)C1
InChIInChI=1S/C11H19NO3S2/c1-16-9-4-2-3-8(5-9)12-10(13)6-17-7-11(14)15/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyDNDKMNJSEBWQGO-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.59
Rot. Bonds6

About 2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104588508) has the molecular formula C11H19NO3S2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104588508
Molecular FormulaC11H19NO3S2
Molecular Weight277.41 g/mol
Exact Mass277.08
IUPAC Name2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCSC1CCCC(NC(=O)CSCC(=O)O)C1
InChIInChI=1S/C11H19NO3S2/c1-16-9-4-2-3-8(5-9)12-10(13)6-17-7-11(14)15/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyDNDKMNJSEBWQGO-UHFFFAOYSA-N
XLogP1.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(3-methylsulfanylcyclohexyl)butanamide;hydrochloride
CID 119794960
(3S)-3-cyclohexyl-N-[(1R,3R)-3-methylsulfanylcyclohexyl]butanamide
CID 100614916
2-anilino-N-(3-methylsulfanylcyclohexyl)acetamide
CID 103723452
2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570081
N-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide
CID 114122906
N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide
CID 99834731
N-(3-methylsulfanylcyclohexyl)-3-pyrrolidin-3-ylpropanamide
CID 103859936
2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide
CID 111428374
N-(3-hydroxycyclohexyl)-2-methylsulfanylacetamide
CID 131160438
2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 120551251
1-amino-N-(3-methylsulfanylcyclohexyl)cyclopentane-1-carboxamide
CID 103797407
N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-oxocyclobutane-1-carboxamide
CID 97251565

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104588508) is 2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid is CSC1CCCC(NC(=O)CSCC(=O)O)C1.
What is the InChIKey of 2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is DNDKMNJSEBWQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S2/c1-16-9-4-2-3-8(5-9)12-10(13)6-17-7-11(14)15/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 277.41 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104588508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).