3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid

C15H25NO3S — CID 66136047

IUPAC3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C15H25NO3S/c1-9(5-15(18)19)20-8-14(17)16-10(2)13-7-11-3-4-12(13)6-11/h9-13H,3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNBMMEBSLAUWDNS-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.52
Rot. Bonds7

About 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid

3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 66136047) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID66136047
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C15H25NO3S/c1-9(5-15(18)19)20-8-14(17)16-10(2)13-7-11-3-4-12(13)6-11/h9-13H,3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNBMMEBSLAUWDNS-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbutanamide
CID 98233114
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[3-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-oxopropyl]sulfanylpropanamide
CID 100726421
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137772
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 54924868
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 78765721
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,3-diphenylpropanamide
CID 4526880
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylacetamide
CID 98784730
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-cyanoacetamide
CID 98150839
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxyethylamino)acetamide
CID 129429061

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid (CID 66136047) is 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid is CC(CC(=O)O)SCC(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is NBMMEBSLAUWDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-9(5-15(18)19)20-8-14(17)16-10(2)13-7-11-3-4-12(13)6-11/h9-13H,3-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid?
3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 299.44 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 66136047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).