2-[2-cyanoethyl(2-methylpropyl)amino]-3-methoxypropanoic acid

C11H20N2O3 — CID 103224696

IUPAC2-[2-cyanoethyl(2-methylpropyl)amino]-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)N(CCC#N)CC(C)C
InChIInChI=1S/C11H20N2O3/c1-9(2)7-13(6-4-5-12)10(8-16-3)11(14)15/h9-10H,4,6-8H2,1-3H3,(H,14,15)
InChIKeyZGGGDWDLWJTABF-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.96
Rot. Bonds8

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

2-[2-cyanoethyl(2-methylpropyl)amino]-3-methoxypropanoic acid (PubChem CID 103224696) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[2-cyanoethyl(2-methylpropyl)amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[2-cyanoethyl(2-methylpropyl)amino]-3-methoxypropanoic acid
PubChem CID103224696
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name2-[2-cyanoethyl(2-methylpropyl)amino]-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)N(CCC#N)CC(C)C
InChIInChI=1S/C11H20N2O3/c1-9(2)7-13(6-4-5-12)10(8-16-3)11(14)15/h9-10H,4,6-8H2,1-3H3,(H,14,15)
InChIKeyZGGGDWDLWJTABF-UHFFFAOYSA-N
XLogP0.96
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-[2-methoxyethyl(2-methylpropyl)amino]propanoic acid
CID 103224638
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methoxypropanoic acid
CID 103224684
2-[2-cyanoethyl(2-methoxyethyl)amino]-N-(3-methylbutyl)propanamide
CID 63286664
3-[2-methoxyethyl(3-oxopentan-2-yl)amino]propanenitrile
CID 64868653
3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid
CID 79623580
2-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-methoxypropanoic acid
CID 103224662
2-[2-cyanoethyl(methyl)amino]butanoic acid
CID 43808967
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 78974760
N-(2-cyanoethyl)-N-methyl-3-[methyl(2-methylpropyl)amino]propanamide
CID 43289053
(2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63305294
methyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate
CID 79896170
3-[2-oxopropyl(propan-2-yl)amino]propanenitrile
CID 62036211

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(2-methylpropyl)amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[2-cyanoethyl(2-methylpropyl)amino]-3-methoxypropanoic acid (CID 103224696) is 2-[2-cyanoethyl(2-methylpropyl)amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[2-cyanoethyl(2-methylpropyl)amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[2-cyanoethyl(2-methylpropyl)amino]-3-methoxypropanoic acid is COCC(C(=O)O)N(CCC#N)CC(C)C.
What is the InChIKey of 2-[2-cyanoethyl(2-methylpropyl)amino]-3-methoxypropanoic acid?
The InChIKey is ZGGGDWDLWJTABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-9(2)7-13(6-4-5-12)10(8-16-3)11(14)15/h9-10H,4,6-8H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-cyanoethyl(2-methylpropyl)amino]-3-methoxypropanoic acid?
2-[2-cyanoethyl(2-methylpropyl)amino]-3-methoxypropanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(2-methylpropyl)amino]-3-methoxypropanoic acid is sourced from PubChem (CID 103224696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).