(2S)-2-amino-3-methyl-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]butanoic acid

C12H18N2O3S — CID 114189281

IUPAC(2S)-2-amino-3-methyl-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]butanoic acid
SMILESCC(C)(SCCn1ccccc1=O)[C@@H](N)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-12(2,10(13)11(16)17)18-8-7-14-6-4-3-5-9(14)15/h3-6,10H,7-8,13H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyCPHGXNIAPJCVKQ-JTQLQIEISA-N
MW270.35 g/mol
LogP0.77
Rot. Bonds6

About (2S)-2-amino-3-methyl-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]butanoic acid

(2S)-2-amino-3-methyl-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]butanoic acid (PubChem CID 114189281) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]butanoic acid
PubChem CID114189281
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(2S)-2-amino-3-methyl-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]butanoic acid
SMILESCC(C)(SCCn1ccccc1=O)[C@@H](N)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-12(2,10(13)11(16)17)18-8-7-14-6-4-3-5-9(14)15/h3-6,10H,7-8,13H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyCPHGXNIAPJCVKQ-JTQLQIEISA-N
XLogP0.77
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]butanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]butanoic acid (CID 114189281) is (2S)-2-amino-3-methyl-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]butanoic acid is CC(C)(SCCn1ccccc1=O)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]butanoic acid?
The InChIKey is CPHGXNIAPJCVKQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(2,10(13)11(16)17)18-8-7-14-6-4-3-5-9(14)15/h3-6,10H,7-8,13H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]butanoic acid?
(2S)-2-amino-3-methyl-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 114189281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).