2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid

C14H23NO3S — CID 4139522

IUPAC2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC(C)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C14H23NO3S/c1-8(12-6-10-3-4-11(12)5-10)15-13(16)7-19-9(2)14(17)18/h8-12H,3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBPHXMMWGYIRNTF-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.13
Rot. Bonds6

About 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid

2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 4139522) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID4139522
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC(C)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C14H23NO3S/c1-8(12-6-10-3-4-11(12)5-10)15-13(16)7-19-9(2)14(17)18/h8-12H,3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBPHXMMWGYIRNTF-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid (CID 4139522) is 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid is CC(SCC(=O)NC(C)C1CC2CCC1C2)C(=O)O.
What is the InChIKey of 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is BPHXMMWGYIRNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-8(12-6-10-3-4-11(12)5-10)15-13(16)7-19-9(2)14(17)18/h8-12H,3-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid?
2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 285.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 4139522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).