3-(1-cyanoethylamino)-2,2,3-trimethylbutanoic acid

C10H18N2O2 — CID 65264816

IUPAC3-(1-cyanoethylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(C#N)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C10H18N2O2/c1-7(6-11)12-10(4,5)9(2,3)8(13)14/h7,12H,1-5H3,(H,13,14)
InChIKeyDARXGSJXFUZNLZ-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.38
Rot. Bonds4

About 3-(1-cyanoethylamino)-2,2,3-trimethylbutanoic acid

3-(1-cyanoethylamino)-2,2,3-trimethylbutanoic acid (PubChem CID 65264816) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(1-cyanoethylamino)-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-(1-cyanoethylamino)-2,2,3-trimethylbutanoic acid
PubChem CID65264816
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3-(1-cyanoethylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(C#N)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C10H18N2O2/c1-7(6-11)12-10(4,5)9(2,3)8(13)14/h7,12H,1-5H3,(H,13,14)
InChIKeyDARXGSJXFUZNLZ-UHFFFAOYSA-N
XLogP1.38
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanoethylamino)-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-(1-cyanoethylamino)-2,2,3-trimethylbutanoic acid (CID 65264816) is 3-(1-cyanoethylamino)-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-(1-cyanoethylamino)-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-(1-cyanoethylamino)-2,2,3-trimethylbutanoic acid is CC(C#N)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 3-(1-cyanoethylamino)-2,2,3-trimethylbutanoic acid?
The InChIKey is DARXGSJXFUZNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-7(6-11)12-10(4,5)9(2,3)8(13)14/h7,12H,1-5H3,(H,13,14).
What are the key properties of 3-(1-cyanoethylamino)-2,2,3-trimethylbutanoic acid?
3-(1-cyanoethylamino)-2,2,3-trimethylbutanoic acid has a molecular weight of 198.27 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanoethylamino)-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65264816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).