3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid

C12H18N2O5S — CID 66002755

IUPAC3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
SMILESCC(O)(CNS(=O)(=O)CCc1ccccn1)CC(=O)O
InChIInChI=1S/C12H18N2O5S/c1-12(17,8-11(15)16)9-14-20(18,19)7-5-10-4-2-3-6-13-10/h2-4,6,14,17H,5,7-9H2,1H3,(H,15,16)
InChIKeyALDFYPYDNFDYHP-UHFFFAOYSA-N
MW302.35 g/mol
LogP-0.23
Rot. Bonds8

About 3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid

3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid (PubChem CID 66002755) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
PubChem CID66002755
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
SMILESCC(O)(CNS(=O)(=O)CCc1ccccn1)CC(=O)O
InChIInChI=1S/C12H18N2O5S/c1-12(17,8-11(15)16)9-14-20(18,19)7-5-10-4-2-3-6-13-10/h2-4,6,14,17H,5,7-9H2,1H3,(H,15,16)
InChIKeyALDFYPYDNFDYHP-UHFFFAOYSA-N
XLogP-0.23
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-2-pyridin-2-ylethanesulfonamide
CID 115365959
N-[2-ethyl-2-(hydroxymethyl)butyl]-2-pyridin-2-ylethanesulfonamide
CID 103844738
4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001767
3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid
CID 66001150
3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid
CID 65220958
ethyl 2-(2-pyridin-2-ylethylsulfonylamino)acetate
CID 60863124
3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 60864746
N-(3-phenylpropyl)-2-pyridin-2-ylethanesulfonamide
CID 74224453
5-(2-pyridin-2-ylethylsulfonylamino)hexanoic acid
CID 82854201
N-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpropanamide
CID 79039378
2-(2-pyridin-2-ylethylsulfonylamino)pentanoic acid
CID 60865090
2-[1-(2-pyridin-2-ylethylsulfonylamino)cyclopentyl]acetic acid
CID 64672949

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid (CID 66002755) is 3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid is CC(O)(CNS(=O)(=O)CCc1ccccn1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid?
The InChIKey is ALDFYPYDNFDYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-12(17,8-11(15)16)9-14-20(18,19)7-5-10-4-2-3-6-13-10/h2-4,6,14,17H,5,7-9H2,1H3,(H,15,16).
What are the key properties of 3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid?
3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid has a molecular weight of 302.35 g/mol, XLogP of -0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid is sourced from PubChem (CID 66002755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).