2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid

C14H23NO3S — CID 79552134

IUPAC2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid
SMILESCC(=O)NC(CCSCC1CC2CCC1C2)C(=O)O
InChIInChI=1S/C14H23NO3S/c1-9(16)15-13(14(17)18)4-5-19-8-12-7-10-2-3-11(12)6-10/h10-13H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyJLHMLLHLUPZBNL-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.14
Rot. Bonds7

About 2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid

2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid (PubChem CID 79552134) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid
PubChem CID79552134
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid
SMILESCC(=O)NC(CCSCC1CC2CCC1C2)C(=O)O
InChIInChI=1S/C14H23NO3S/c1-9(16)15-13(14(17)18)4-5-19-8-12-7-10-2-3-11(12)6-10/h10-13H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyJLHMLLHLUPZBNL-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'}

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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
2-[2-[1-(2-Bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 43091438
2-[[2-(2-Bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43098156
2-(Bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid
CID 43100428
2-(Bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43209733
3-[2-[1-(2-Bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237295
2-Amino-3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385430

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid?
The IUPAC name of 2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid (CID 79552134) is 2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid?
The canonical SMILES for 2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid is CC(=O)NC(CCSCC1CC2CCC1C2)C(=O)O.
What is the InChIKey of 2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid?
The InChIKey is JLHMLLHLUPZBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-9(16)15-13(14(17)18)4-5-19-8-12-7-10-2-3-11(12)6-10/h10-13H,2-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid?
2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic 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 2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 79552134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).