3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C14H25NO3S — CID 64916472

IUPAC3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(=O)NC1CCCC(C)C1C)C(=O)O
InChIInChI=1S/C14H25NO3S/c1-9-5-4-6-12(11(9)3)15-13(16)8-19-7-10(2)14(17)18/h9-12H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVKUMHAPTCRRQIG-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.38
Rot. Bonds6

About 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 64916472) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID64916472
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(=O)NC1CCCC(C)C1C)C(=O)O
InChIInChI=1S/C14H25NO3S/c1-9-5-4-6-12(11(9)3)15-13(16)8-19-7-10(2)14(17)18/h9-12H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVKUMHAPTCRRQIG-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93302403
2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443068
2-[2-[(2,3-dimethylcyclopentyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570030
N-(2,3-dimethylcyclohexyl)-2-(propan-2-ylamino)acetamide
CID 60648714
4-[(2,3-dimethylcyclohexyl)carbamoylamino]-2-methylbutanoic acid
CID 80540743
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
4-[(2,3-dimethylcyclohexyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496143
2-(2-aminobutylsulfanyl)-N-(2-methylcyclohexyl)acetamide
CID 66230553
5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid
CID 7317755

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 64916472) is 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CC(CSCC(=O)NC1CCCC(C)C1C)C(=O)O.
What is the InChIKey of 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is VKUMHAPTCRRQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-9-5-4-6-12(11(9)3)15-13(16)8-19-7-10(2)14(17)18/h9-12H,4-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 287.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 64916472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).