4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid

C11H20N2O3 — CID 82770891

IUPAC4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid
SMILESCC(C)CN(CCC#N)CC(O)CC(=O)O
InChIInChI=1S/C11H20N2O3/c1-9(2)7-13(5-3-4-12)8-10(14)6-11(15)16/h9-10,14H,3,5-8H2,1-2H3,(H,15,16)
InChIKeyKSXHQARJWBWWQU-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.69
Rot. Bonds8

About 4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid

4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid (PubChem CID 82770891) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid
PubChem CID82770891
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid
SMILESCC(C)CN(CCC#N)CC(O)CC(=O)O
InChIInChI=1S/C11H20N2O3/c1-9(2)7-13(5-3-4-12)8-10(14)6-11(15)16/h9-10,14H,3,5-8H2,1-2H3,(H,15,16)
InChIKeyKSXHQARJWBWWQU-UHFFFAOYSA-N
XLogP0.69
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic 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

3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid
CID 79623580
3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
CID 63900625
3-[2-methylpropyl(4-oxopentyl)amino]propanenitrile
CID 62052627
4-[2-(dimethylamino)ethyl-propylamino]-3-hydroxybutanoic acid
CID 82769678
3-[[2-hydroxy-3-(2-methoxyethylamino)propyl]-(2-methylpropyl)amino]propanenitrile
CID 113317541
3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid
CID 62826095
5-[2-cyanoethyl(2-methylpropyl)amino]pentanenitrile
CID 55028946
2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367843
N-tert-butyl-2-[2-cyanoethyl(2-methylpropyl)amino]acetamide
CID 54940342
3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile
CID 62051467
methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate
CID 7998322
3-[2-methylpropyl-(2-oxo-2-piperidin-1-ylethyl)amino]propanenitrile
CID 54940259

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid (CID 82770891) is 4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid is CC(C)CN(CCC#N)CC(O)CC(=O)O.
What is the InChIKey of 4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid?
The InChIKey is KSXHQARJWBWWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-9(2)7-13(5-3-4-12)8-10(14)6-11(15)16/h9-10,14H,3,5-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid?
4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 82770891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).