7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid

C11H22N2O3S — CID 63959937

IUPAC7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid
SMILESCSCCNC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C11H22N2O3S/c1-17-9-8-13-11(16)12-7-5-3-2-4-6-10(14)15/h2-9H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyHSOSVBOVTIVFHK-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.68
Rot. Bonds10

About 7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid

7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid (PubChem CID 63959937) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid.

Molecular Properties

Compound Name7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid
PubChem CID63959937
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid
SMILESCSCCNC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C11H22N2O3S/c1-17-9-8-13-11(16)12-7-5-3-2-4-6-10(14)15/h2-9H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyHSOSVBOVTIVFHK-UHFFFAOYSA-N
XLogP1.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.68
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-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid
CID 113477968
7-(butylcarbamoylamino)heptanoic acid
CID 28786256
6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid
CID 113479248
5-(3-methylsulfanylpropylamino)pentanoic acid
CID 103251996
6-(3-methoxypropylcarbamoylamino)hexanoic acid
CID 61196708
6-(cyanomethylcarbamoylamino)hexanoic acid
CID 108864686
7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid
CID 119227388
4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid
CID 114128566
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137
7-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]heptanoic acid
CID 61202867
6-acetamidohexanoic acid;methane
CID 163527023

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid?
The IUPAC name of 7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid (CID 63959937) is 7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid.
What is the SMILES notation for 7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid?
The canonical SMILES for 7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid is CSCCNC(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid?
The InChIKey is HSOSVBOVTIVFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-17-9-8-13-11(16)12-7-5-3-2-4-6-10(14)15/h2-9H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid?
7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid has a molecular weight of 262.37 g/mol, XLogP of 1.68, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid is sourced from PubChem (CID 63959937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).