7-[[methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid

C13H24N2O3S — CID 61198738

IUPAC7-[[methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid
SMILESCN(C(=O)NCCCCCCC(=O)O)C1CCSC1
InChIInChI=1S/C13H24N2O3S/c1-15(11-7-9-19-10-11)13(18)14-8-5-3-2-4-6-12(16)17/h11H,2-10H2,1H3,(H,14,18)(H,16,17)
InChIKeyNSDSUHVSELFOEA-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.17
Rot. Bonds8

About 7-[[methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid

7-[[methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid (PubChem CID 61198738) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 7-[[methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid
PubChem CID61198738
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name7-[[methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid
SMILESCN(C(=O)NCCCCCCC(=O)O)C1CCSC1
InChIInChI=1S/C13H24N2O3S/c1-15(11-7-9-19-10-11)13(18)14-8-5-3-2-4-6-12(16)17/h11H,2-10H2,1H3,(H,14,18)(H,16,17)
InChIKeyNSDSUHVSELFOEA-UHFFFAOYSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
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-[[methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid?
The IUPAC name of 7-[[methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid (CID 61198738) is 7-[[methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid?
The canonical SMILES for 7-[[methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid is CN(C(=O)NCCCCCCC(=O)O)C1CCSC1.
What is the InChIKey of 7-[[methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid?
The InChIKey is NSDSUHVSELFOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-15(11-7-9-19-10-11)13(18)14-8-5-3-2-4-6-12(16)17/h11H,2-10H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 7-[[methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid?
7-[[methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid is sourced from PubChem (CID 61198738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).