7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid

C13H26N2O3S — CID 113477968

IUPAC7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid
SMILESCSCCC(C)NC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C13H26N2O3S/c1-11(8-10-19-2)15-13(18)14-9-6-4-3-5-7-12(16)17/h11H,3-10H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyUWCBLXBIYFOPHQ-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.46
Rot. Bonds11

About 7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid

7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid (PubChem CID 113477968) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid.

Molecular Properties

Compound Name7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid
PubChem CID113477968
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid
SMILESCSCCC(C)NC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C13H26N2O3S/c1-11(8-10-19-2)15-13(18)14-9-6-4-3-5-7-12(16)17/h11H,3-10H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyUWCBLXBIYFOPHQ-UHFFFAOYSA-N
XLogP2.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.46
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
6-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanoic acid
CID 82937405
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
5-(5-methoxypentylcarbamoylamino)hexanoic acid
CID 114131677
2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
CID 63958361
7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid
CID 119227388
7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid
CID 63842379
6-(1-cyclopropylethylcarbamoylamino)hexanoic acid
CID 61197551
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 104907974
6-(octan-4-ylcarbamoylamino)hexanoic acid
CID 106020478
4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521411

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid?
The IUPAC name of 7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid (CID 113477968) is 7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid.
What is the SMILES notation for 7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid?
The canonical SMILES for 7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid is CSCCC(C)NC(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid?
The InChIKey is UWCBLXBIYFOPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-11(8-10-19-2)15-13(18)14-9-6-4-3-5-7-12(16)17/h11H,3-10H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid?
7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid has a molecular weight of 290.43 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid is sourced from PubChem (CID 113477968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).