4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid

C14H28N2O3S — CID 65288816

IUPAC4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid
SMILESCSCC(C)CNC(=O)NCCC(C)(C)CCC(=O)O
InChIInChI=1S/C14H28N2O3S/c1-11(10-20-4)9-16-13(19)15-8-7-14(2,3)6-5-12(17)18/h11H,5-10H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyXDTFRYSMHDCOSH-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.57
Rot. Bonds10

About 4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid

4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid (PubChem CID 65288816) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is 4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid
PubChem CID65288816
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid
SMILESCSCC(C)CNC(=O)NCCC(C)(C)CCC(=O)O
InChIInChI=1S/C14H28N2O3S/c1-11(10-20-4)9-16-13(19)15-8-7-14(2,3)6-5-12(17)18/h11H,5-10H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyXDTFRYSMHDCOSH-UHFFFAOYSA-N
XLogP2.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid
CID 83142689
4,4-dimethyl-6-(propan-2-ylcarbamoylamino)hexanoic acid
CID 65284966
1-(2-methyl-3-methylsulfanylpropyl)-3-propylurea
CID 115624328
4,4-dimethyl-6-[[3-(methylamino)-3-oxopropyl]carbamoylamino]hexanoic acid
CID 65287428
4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid
CID 65285506
4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 65285527
2-[2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]ethoxy]acetic acid
CID 79463856
6-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]-4,4-dimethylhexanoic acid
CID 65287278
6-(2,4-dimethylpentylamino)-4,4-dimethylhexanoic acid
CID 114200371
2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 63957312
5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]-5-oxopentanoic acid
CID 63958104
6-(2-cyclopropylpropanoylamino)-4,4-dimethylhexanoic acid
CID 83147001

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid (CID 65288816) is 4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid is CSCC(C)CNC(=O)NCCC(C)(C)CCC(=O)O.
What is the InChIKey of 4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid?
The InChIKey is XDTFRYSMHDCOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-11(10-20-4)9-16-13(19)15-8-7-14(2,3)6-5-12(17)18/h11H,5-10H2,1-4H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid?
4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid has a molecular weight of 304.46 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 65288816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).