6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid

C12H24N2O3S — CID 113479248

IUPAC6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid
SMILESCSC(C)(C)CNC(=O)NCCCCCC(=O)O
InChIInChI=1S/C12H24N2O3S/c1-12(2,18-3)9-14-11(17)13-8-6-4-5-7-10(15)16/h4-9H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyZXGHFGDKQORCGC-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.07
Rot. Bonds9

About 6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid

6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid (PubChem CID 113479248) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid
PubChem CID113479248
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid
SMILESCSC(C)(C)CNC(=O)NCCCCCC(=O)O
InChIInChI=1S/C12H24N2O3S/c1-12(2,18-3)9-14-11(17)13-8-6-4-5-7-10(15)16/h4-9H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyZXGHFGDKQORCGC-UHFFFAOYSA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid
CID 63959937
7-(butylcarbamoylamino)heptanoic acid
CID 28786256
(2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid
CID 107841097
6-(3-methoxypropylcarbamoylamino)hexanoic acid
CID 61196708
6-(cyanomethylcarbamoylamino)hexanoic acid
CID 108864686
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea
CID 115695158
6-(trifluoromethylcarbamoylamino)hexanoic acid
CID 108865862
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid
CID 113477968
7-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]heptanoic acid
CID 61202867
6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid
CID 106247319

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid?
The IUPAC name of 6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid (CID 113479248) is 6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid is CSC(C)(C)CNC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid?
The InChIKey is ZXGHFGDKQORCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-12(2,18-3)9-14-11(17)13-8-6-4-5-7-10(15)16/h4-9H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid?
6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid has a molecular weight of 276.40 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 113479248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).