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

C12H21NO2S — CID 79552574

IUPAC2-amino-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid
SMILESNC(CCSCC1CC2CCC1C2)C(=O)O
InChIInChI=1S/C12H21NO2S/c13-11(12(14)15)3-4-16-7-10-6-8-1-2-9(10)5-8/h8-11H,1-7,13H2,(H,14,15)
InChIKeyRCPPXXCXWBUWEW-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.96
Rot. Bonds6

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

2-amino-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid (PubChem CID 79552574) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 2-amino-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid
PubChem CID79552574
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name2-amino-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid
SMILESNC(CCSCC1CC2CCC1C2)C(=O)O
InChIInChI=1S/C12H21NO2S/c13-11(12(14)15)3-4-16-7-10-6-8-1-2-9(10)5-8/h8-11H,1-7,13H2,(H,14,15)
InChIKeyRCPPXXCXWBUWEW-UHFFFAOYSA-N
XLogP1.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.96
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-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid
CID 79552134
(2S)-2-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-N-methyl-4-methylsulfanylbutanamide
CID 63681786
2,3-bis(2-bicyclo[2.2.1]heptanylmethyl)butanedioic acid
CID 151505965
2-[1-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)cyclopropyl]acetic acid
CID 79555046
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid
CID 79553861
4-amino-5-(2-bicyclo[2.2.1]heptanylmethylamino)-5-oxopentanoic acid
CID 64888968
2-[1-(2-bicyclo[2.2.1]heptanylmethyl)azetidin-3-yl]propanoic acid
CID 116683695
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
(2R)-2-amino-N-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfanylbutanamide
CID 104908561

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid?
The IUPAC name of 2-amino-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid (CID 79552574) is 2-amino-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-amino-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid?
The canonical SMILES for 2-amino-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid is NC(CCSCC1CC2CCC1C2)C(=O)O.
What is the InChIKey of 2-amino-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid?
The InChIKey is RCPPXXCXWBUWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c13-11(12(14)15)3-4-16-7-10-6-8-1-2-9(10)5-8/h8-11H,1-7,13H2,(H,14,15).
What are the key properties of 2-amino-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid?
2-amino-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid has a molecular weight of 243.37 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 79552574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).