3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid

C14H26N2O3S — CID 63958793

IUPAC3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCSCC(C)CNC(=O)NC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C14H26N2O3S/c1-10-5-4-6-14(7-10,12(17)18)16-13(19)15-8-11(2)9-20-3/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyVHWNJMDOENIQPX-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.32
Rot. Bonds6

About 3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid

3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 63958793) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID63958793
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCSCC(C)CNC(=O)NC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C14H26N2O3S/c1-10-5-4-6-14(7-10,12(17)18)16-13(19)15-8-11(2)9-20-3/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyVHWNJMDOENIQPX-UHFFFAOYSA-N
XLogP2.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63959006
3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64894113
1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid
CID 61295025
1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 62199336
3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63227547
1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 61289591
1-[(3-amino-2-methylpropanoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 62668574
1-(4-methoxypentanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 113382104
3-methyl-1-[(2-methylcyclopropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 62410921
1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 63993781
1-(2-methylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 62103455
2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid
CID 79852021

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 63958793) is 3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid is CSCC(C)CNC(=O)NC1(C(=O)O)CCCC(C)C1.
What is the InChIKey of 3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is VHWNJMDOENIQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-10-5-4-6-14(7-10,12(17)18)16-13(19)15-8-11(2)9-20-3/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid?
3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 302.44 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63958793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).