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

C14H23NO3S — CID 43237295

IUPAC3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(NC(=O)CSCCC(=O)O)C1CC2CCC1C2
InChIInChI=1S/C14H23NO3S/c1-9(12-7-10-2-3-11(12)6-10)15-13(16)8-19-5-4-14(17)18/h9-12H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyHUEKWAOVZGYTGB-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.14
Rot. Bonds7

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

3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237295) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237295
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(NC(=O)CSCCC(=O)O)C1CC2CCC1C2
InChIInChI=1S/C14H23NO3S/c1-9(12-7-10-2-3-11(12)6-10)15-13(16)8-19-5-4-14(17)18/h9-12H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyHUEKWAOVZGYTGB-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[1-(2-Bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 4139522
(2R)-2-[2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 2374979
(2R)-2-[2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate
CID 5678113
(2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate
CID 7041198
(2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 7041199
2-[[2-(2-Bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 20115221
3-[2-[[4-(2-Methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 26682165
2-[2-[1-(2-Bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 43091438
2-(Bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43209733
3-[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237286
2-[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237474
2-(2-aminoethylsulfanyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
CID 43249411

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid (CID 43237295) is 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid is CC(NC(=O)CSCCC(=O)O)C1CC2CCC1C2.
What is the InChIKey of 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is HUEKWAOVZGYTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-9(12-7-10-2-3-11(12)6-10)15-13(16)8-19-5-4-14(17)18/h9-12H,2-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 285.41 g/mol, XLogP of 2.14, 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]sulfanylpropanoic acid is sourced from PubChem (CID 43237295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).