(2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid

C13H14N2O2S — CID 107773149

IUPAC(2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid
SMILESN[C@H](CSCc1ccnc2ccccc12)C(=O)O
InChIInChI=1S/C13H14N2O2S/c14-11(13(16)17)8-18-7-9-5-6-15-12-4-2-1-3-10(9)12/h1-6,11H,7-8,14H2,(H,16,17)/t11-/m1/s1
InChIKeyPWXYLRYKKIYPEM-LLVKDONJSA-N
MW262.33 g/mol
LogP1.88
Rot. Bonds5

About (2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid

(2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid (PubChem CID 107773149) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is (2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid
PubChem CID107773149
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name(2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid
SMILESN[C@H](CSCc1ccnc2ccccc12)C(=O)O
InChIInChI=1S/C13H14N2O2S/c14-11(13(16)17)8-18-7-9-5-6-15-12-4-2-1-3-10(9)12/h1-6,11H,7-8,14H2,(H,16,17)/t11-/m1/s1
InChIKeyPWXYLRYKKIYPEM-LLVKDONJSA-N
XLogP1.88
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid (CID 107773149) is (2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid is N[C@H](CSCc1ccnc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid?
The InChIKey is PWXYLRYKKIYPEM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14N2O2S/c14-11(13(16)17)8-18-7-9-5-6-15-12-4-2-1-3-10(9)12/h1-6,11H,7-8,14H2,(H,16,17)/t11-/m1/s1.
What are the key properties of (2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid?
(2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid has a molecular weight of 262.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 107773149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).