7-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid

C13H26N2O3S — CID 63957732

IUPAC7-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid
SMILESCSCC(C)CNC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C13H26N2O3S/c1-11(10-19-2)9-15-13(18)14-8-6-4-3-5-7-12(16)17/h11H,3-10H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyBOOHKPUISHVNCK-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.32
Rot. Bonds11

About 7-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid

7-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid (PubChem CID 63957732) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 7-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid.

Molecular Properties

Compound Name7-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid
PubChem CID63957732
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name7-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid
SMILESCSCC(C)CNC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C13H26N2O3S/c1-11(10-19-2)9-15-13(18)14-8-6-4-3-5-7-12(16)17/h11H,3-10H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyBOOHKPUISHVNCK-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 7-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid?
The IUPAC name of 7-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid (CID 63957732) is 7-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid.
What is the SMILES notation for 7-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid?
The canonical SMILES for 7-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid is CSCC(C)CNC(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid?
The InChIKey is BOOHKPUISHVNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-11(10-19-2)9-15-13(18)14-8-6-4-3-5-7-12(16)17/h11H,3-10H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 7-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid?
7-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid has a molecular weight of 290.43 g/mol, XLogP of 2.32, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid is sourced from PubChem (CID 63957732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).