3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid

C12H22N2O3S — CID 122015188

IUPAC3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid
SMILESCS[C@H]1CCCC[C@@H]1NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H22N2O3S/c1-14(8-7-11(15)16)12(17)13-9-5-3-4-6-10(9)18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9-,10-/m0/s1
InChIKeyZWGZNSHOEHIXJZ-UWVGGRQHSA-N
MW274.39 g/mol
LogP1.78
Rot. Bonds5

About 3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid

3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid (PubChem CID 122015188) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid
PubChem CID122015188
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid
SMILESCS[C@H]1CCCC[C@@H]1NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H22N2O3S/c1-14(8-7-11(15)16)12(17)13-9-5-3-4-6-10(9)18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9-,10-/m0/s1
InChIKeyZWGZNSHOEHIXJZ-UWVGGRQHSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid with MolForge

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Related Compounds

1-(2-hydroxy-2-methylpropyl)-1-methyl-3-(2-methylsulfanylcyclohexyl)urea
CID 75379203
3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid
CID 122004955
2-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 64816001
2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 64816735
3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122005466
3-[methyl(oxan-3-ylcarbamoyl)amino]propanoic acid
CID 63361423
2-(cyclopropylamino)-N-(2-methylsulfanylcyclohexyl)acetamide
CID 103843972
1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea
CID 99848646
(E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide
CID 103683381
3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid
CID 64743332
3-amino-N-(2-methylsulfanylcyclohexyl)butanamide
CID 103812043
3-[1-cyclopentylpropylcarbamoyl(methyl)amino]propanoic acid
CID 122016782

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid (CID 122015188) is 3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid is CS[C@H]1CCCC[C@@H]1NC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid?
The InChIKey is ZWGZNSHOEHIXJZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-14(8-7-11(15)16)12(17)13-9-5-3-4-6-10(9)18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9-,10-/m0/s1.
What are the key properties of 3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid?
3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122015188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).