2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid

C14H16N2O2S — CID 79235793

IUPAC2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid
SMILESNC(CCSCc1ccnc2ccccc12)C(=O)O
InChIInChI=1S/C14H16N2O2S/c15-12(14(17)18)6-8-19-9-10-5-7-16-13-4-2-1-3-11(10)13/h1-5,7,12H,6,8-9,15H2,(H,17,18)
InChIKeyWOCMDAXKTWHILV-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.27
Rot. Bonds6

About 2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid

2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid (PubChem CID 79235793) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid
PubChem CID79235793
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid
SMILESNC(CCSCc1ccnc2ccccc12)C(=O)O
InChIInChI=1S/C14H16N2O2S/c15-12(14(17)18)6-8-19-9-10-5-7-16-13-4-2-1-3-11(10)13/h1-5,7,12H,6,8-9,15H2,(H,17,18)
InChIKeyWOCMDAXKTWHILV-UHFFFAOYSA-N
XLogP2.27
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid
CID 107773149
3-(quinolin-4-ylmethylsulfanyl)propanoic acid
CID 79235628
(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
CID 57255612
2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid
CID 60929875
quinolin-4-ylmethyl hydrogen carbonate
CID 154246402
2-phenyl-3-quinolin-4-ylpropanoic acid
CID 79422879
2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid
CID 62197014
3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid
CID 103973243
2-amino-3-(2-quinolin-5-ylphenyl)propanoic acid
CID 154976329
2-(quinolin-4-ylmethylsulfanyl)phenol
CID 79240202
2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid
CID 170770598
2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid
CID 60929872

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid?
The IUPAC name of 2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid (CID 79235793) is 2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for 2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid is NC(CCSCc1ccnc2ccccc12)C(=O)O.
What is the InChIKey of 2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid?
The InChIKey is WOCMDAXKTWHILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c15-12(14(17)18)6-8-19-9-10-5-7-16-13-4-2-1-3-11(10)13/h1-5,7,12H,6,8-9,15H2,(H,17,18).
What are the key properties of 2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid?
2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid has a molecular weight of 276.36 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 79235793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).