3-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C15H26N2O3S — CID 115986609

IUPAC3-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(CSC)N(C)C(=O)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C15H26N2O3S/c1-4-11(8-21-3)17(2)15(20)16-13-10-6-5-9(7-10)12(13)14(18)19/h9-13H,4-8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyKREJLYUZUDNFOX-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.27
Rot. Bonds6

About 3-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 115986609) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID115986609
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name3-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(CSC)N(C)C(=O)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C15H26N2O3S/c1-4-11(8-21-3)17(2)15(20)16-13-10-6-5-9(7-10)12(13)14(18)19/h9-13H,4-8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyKREJLYUZUDNFOX-UHFFFAOYSA-N
XLogP2.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 115986609) is 3-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is CCC(CSC)N(C)C(=O)NC1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KREJLYUZUDNFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-4-11(8-21-3)17(2)15(20)16-13-10-6-5-9(7-10)12(13)14(18)19/h9-13H,4-8H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 314.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 115986609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).