4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid

C13H16N2O5S — CID 66000966

IUPAC4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNS(=O)(=O)Cc1ccccc1C#N)CC(=O)O
InChIInChI=1S/C13H16N2O5S/c1-13(18,6-12(16)17)9-15-21(19,20)8-11-5-3-2-4-10(11)7-14/h2-5,15,18H,6,8-9H2,1H3,(H,16,17)
InChIKeyGWGPAPSNZWCFGI-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.20
Rot. Bonds7

About 4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid

4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66000966) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66000966
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNS(=O)(=O)Cc1ccccc1C#N)CC(=O)O
InChIInChI=1S/C13H16N2O5S/c1-13(18,6-12(16)17)9-15-21(19,20)8-11-5-3-2-4-10(11)7-14/h2-5,15,18H,6,8-9H2,1H3,(H,16,17)
InChIKeyGWGPAPSNZWCFGI-UHFFFAOYSA-N
XLogP0.20
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide
CID 115360457
4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001767
2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid
CID 79814363
1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
CID 60681191
3-[(2-cyanophenyl)methylsulfonylamino]propanamide
CID 43553730
1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445360
4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002550
2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
CID 43080450
1-(2-cyanophenyl)-N-(2,2,2-trifluoroethoxy)methanesulfonamide
CID 82714915
3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid
CID 60830012
2-[(2-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid
CID 61244813
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64915535

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid (CID 66000966) is 4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNS(=O)(=O)Cc1ccccc1C#N)CC(=O)O.
What is the InChIKey of 4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is GWGPAPSNZWCFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-13(18,6-12(16)17)9-15-21(19,20)8-11-5-3-2-4-10(11)7-14/h2-5,15,18H,6,8-9H2,1H3,(H,16,17).
What are the key properties of 4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid?
4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 312.35 g/mol, XLogP of 0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66000966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).