(2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid

C10H14N2O2S — CID 118498537

IUPAC(2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid
SMILESCSCC[C@H](Nc1ccccn1)C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-15-7-5-8(10(13)14)12-9-4-2-3-6-11-9/h2-4,6,8H,5,7H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyQUFKTPPWHAADSY-QMMMGPOBSA-N
MW226.30 g/mol
LogP1.70
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid (PubChem CID 118498537) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid
PubChem CID118498537
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name(2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid
SMILESCSCC[C@H](Nc1ccccn1)C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-15-7-5-8(10(13)14)12-9-4-2-3-6-11-9/h2-4,6,8H,5,7H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyQUFKTPPWHAADSY-QMMMGPOBSA-N
XLogP1.70
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid (CID 118498537) is (2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid is CSCC[C@H](Nc1ccccn1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid?
The InChIKey is QUFKTPPWHAADSY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-15-7-5-8(10(13)14)12-9-4-2-3-6-11-9/h2-4,6,8H,5,7H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid has a molecular weight of 226.30 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid is sourced from PubChem (CID 118498537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).