2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid

C13H21NO3S — CID 43209733

IUPAC2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C13H21NO3S/c1-18-5-4-11(13(16)17)14-12(15)10-7-8-2-3-9(10)6-8/h8-11H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyKSNDGPJOZOXXGN-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.75
Rot. Bonds6

About 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid

2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 43209733) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid
PubChem CID43209733
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C13H21NO3S/c1-18-5-4-11(13(16)17)14-12(15)10-7-8-2-3-9(10)6-8/h8-11H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyKSNDGPJOZOXXGN-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid (CID 43209733) is 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C1CC2CCC1C2)C(=O)O.
What is the InChIKey of 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is KSNDGPJOZOXXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-18-5-4-11(13(16)17)14-12(15)10-7-8-2-3-9(10)6-8/h8-11H,2-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid?
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 271.38 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43209733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).