(3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile

C9H18N2O2S — CID 96570669

IUPAC(3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile
SMILESCC[C@H](CC#N)N[C@@H](C)CS(C)(=O)=O
InChIInChI=1S/C9H18N2O2S/c1-4-9(5-6-10)11-8(2)7-14(3,12)13/h8-9,11H,4-5,7H2,1-3H3/t8-,9+/m0/s1
InChIKeyLDWOHVUGCFYUIS-DTWKUNHWSA-N
MW218.32 g/mol
LogP0.70
Rot. Bonds6

About (3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile

(3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile (PubChem CID 96570669) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is (3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile.

Molecular Properties

Compound Name(3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile
PubChem CID96570669
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name(3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile
SMILESCC[C@H](CC#N)N[C@@H](C)CS(C)(=O)=O
InChIInChI=1S/C9H18N2O2S/c1-4-9(5-6-10)11-8(2)7-14(3,12)13/h8-9,11H,4-5,7H2,1-3H3/t8-,9+/m0/s1
InChIKeyLDWOHVUGCFYUIS-DTWKUNHWSA-N
XLogP0.70
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile 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

3-(heptan-2-ylamino)pentanenitrile
CID 61464577
3-(3-methylpentan-2-ylamino)pentanenitrile
CID 61463482
3-(but-3-yn-2-ylamino)pentanenitrile
CID 114416782
methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate
CID 43452264
3-[1-(4-fluorophenyl)propan-2-ylamino]pentanenitrile
CID 55142071
3-[1-(4-hydroxyphenyl)propan-2-ylamino]pentanenitrile
CID 113322888
3-[1-(1-adamantyl)ethylamino]pentanenitrile
CID 43368094
2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile
CID 64630998
2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide
CID 64641675
3-methyl-2-(1-methylsulfonylpropan-2-ylamino)pentan-1-ol
CID 115901375
3-[(1-hydroxy-4-methylpentan-3-yl)amino]pentanenitrile
CID 106349487
N-(1-ethylsulfonylpropan-2-yl)hept-6-en-3-amine
CID 115889877

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile?
The IUPAC name of (3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile (CID 96570669) is (3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile.
What is the SMILES notation for (3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile?
The canonical SMILES for (3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile is CC[C@H](CC#N)N[C@@H](C)CS(C)(=O)=O.
What is the InChIKey of (3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile?
The InChIKey is LDWOHVUGCFYUIS-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-4-9(5-6-10)11-8(2)7-14(3,12)13/h8-9,11H,4-5,7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile?
(3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile has a molecular weight of 218.32 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile is sourced from PubChem (CID 96570669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).