(2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid

C12H16N2O3S2 — CID 93306045

IUPAC(2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)CSc1ccncc1)C(=O)O
InChIInChI=1S/C12H16N2O3S2/c1-18-7-4-10(12(16)17)14-11(15)8-19-9-2-5-13-6-3-9/h2-3,5-6,10H,4,7-8H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyUSYDHBCYSJGXIF-SNVBAGLBSA-N
MW300.40 g/mol
LogP1.50
Rot. Bonds8

About (2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid

(2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid (PubChem CID 93306045) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid
PubChem CID93306045
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name(2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)CSc1ccncc1)C(=O)O
InChIInChI=1S/C12H16N2O3S2/c1-18-7-4-10(12(16)17)14-11(15)8-19-9-2-5-13-6-3-9/h2-3,5-6,10H,4,7-8H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyUSYDHBCYSJGXIF-SNVBAGLBSA-N
XLogP1.50
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid with MolForge

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Related Compounds

4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43238667
2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid
CID 60832489
(2S)-4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 61156542
4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 43170168
5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 81077244
(2S)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 61131663
N-[(2S)-butan-2-yl]-2-pyridin-4-ylsulfanylacetamide
CID 94102095
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
N-(1-hydroxy-3-methylbutan-2-yl)-2-pyridin-4-ylsulfanylacetamide
CID 79255664
(2R)-2-[(3-hydroxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906495
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid
CID 43353459

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid (CID 93306045) is (2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid is CSCC[C@@H](NC(=O)CSc1ccncc1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid?
The InChIKey is USYDHBCYSJGXIF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-18-7-4-10(12(16)17)14-11(15)8-19-9-2-5-13-6-3-9/h2-3,5-6,10H,4,7-8H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 93306045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).