2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

C16H27NO3S — CID 65443068

IUPAC2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC1CCCC(NC(=O)CSCC2(CC(=O)O)CC2)C1C
InChIInChI=1S/C16H27NO3S/c1-11-4-3-5-13(12(11)2)17-14(18)9-21-10-16(6-7-16)8-15(19)20/h11-13H,3-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyJUXKPYLFZRFZQE-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.92
Rot. Bonds7

About 2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65443068) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65443068
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC1CCCC(NC(=O)CSCC2(CC(=O)O)CC2)C1C
InChIInChI=1S/C16H27NO3S/c1-11-4-3-5-13(12(11)2)17-14(18)9-21-10-16(6-7-16)8-15(19)20/h11-13H,3-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyJUXKPYLFZRFZQE-UHFFFAOYSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid with MolForge

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Related Compounds

3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93302403
2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65444110
3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64916472
2-[2-[(2,3-dimethylcyclopentyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570030
5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid
CID 7317755
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide
CID 124838816
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 11906066
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 7041193
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 2374570
2-[(2,3-dimethylcyclohexyl)amino]-2-oxoacetic acid
CID 43445011
2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65441697
methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107775985

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65443068) is 2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is CC1CCCC(NC(=O)CSCC2(CC(=O)O)CC2)C1C.
What is the InChIKey of 2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is JUXKPYLFZRFZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-11-4-3-5-13(12(11)2)17-14(18)9-21-10-16(6-7-16)8-15(19)20/h11-13H,3-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 313.46 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65443068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).