(2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid

C12H18N2O4S2 — CID 104906602

IUPAC(2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)CCc1ccccn1)C(=O)O
InChIInChI=1S/C12H18N2O4S2/c1-19-8-5-11(12(15)16)14-20(17,18)9-6-10-4-2-3-7-13-10/h2-4,7,11,14H,5-6,8-9H2,1H3,(H,15,16)/t11-/m1/s1
InChIKeyPYYLJQLLADPLQR-LLVKDONJSA-N
MW318.42 g/mol
LogP0.75
Rot. Bonds9

About (2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid (PubChem CID 104906602) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
PubChem CID104906602
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name(2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)CCc1ccccn1)C(=O)O
InChIInChI=1S/C12H18N2O4S2/c1-19-8-5-11(12(15)16)14-20(17,18)9-6-10-4-2-3-7-13-10/h2-4,7,11,14H,5-6,8-9H2,1H3,(H,15,16)/t11-/m1/s1
InChIKeyPYYLJQLLADPLQR-LLVKDONJSA-N
XLogP0.75
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-pyridin-2-ylethylsulfonylamino)pentanoic acid
CID 60865090
2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid
CID 114212692
4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 60864910
4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 60892085
3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 60864746
2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 4961765
5-(2-pyridin-2-ylethylsulfonylamino)hexanoic acid
CID 82854201
N-(4-phenylbutan-2-yl)-2-pyridin-2-ylethanesulfonamide
CID 25046012
N-(1-aminopentan-2-yl)-2-pyridin-2-ylethanesulfonamide
CID 61133014
N-(1-bromobutan-2-yl)-2-pyridin-2-ylethanesulfonamide
CID 114298456
3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid
CID 65220958
(2R)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906584

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid (CID 104906602) is (2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid is CSCC[C@@H](NS(=O)(=O)CCc1ccccn1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid?
The InChIKey is PYYLJQLLADPLQR-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-19-8-5-11(12(15)16)14-20(17,18)9-6-10-4-2-3-7-13-10/h2-4,7,11,14H,5-6,8-9H2,1H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid has a molecular weight of 318.42 g/mol, XLogP of 0.75, 9 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-2-ylethylsulfonylamino)butanoic acid is sourced from PubChem (CID 104906602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).