4-[2-cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid

C10H16N2O3 — CID 43578393

IUPAC4-[2-cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid
SMILESCC(C)N(CCC#N)C(=O)CCC(=O)O
InChIInChI=1S/C10H16N2O3/c1-8(2)12(7-3-6-11)9(13)4-5-10(14)15/h8H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyMQCUFPLOFMRYFJ-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.00
Rot. Bonds6

About 4-[2-cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid

4-[2-cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 43578393) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-[2-cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid
PubChem CID43578393
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name4-[2-cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid
SMILESCC(C)N(CCC#N)C(=O)CCC(=O)O
InChIInChI=1S/C10H16N2O3/c1-8(2)12(7-3-6-11)9(13)4-5-10(14)15/h8H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyMQCUFPLOFMRYFJ-UHFFFAOYSA-N
XLogP1.00
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid (CID 43578393) is 4-[2-cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid is CC(C)N(CCC#N)C(=O)CCC(=O)O.
What is the InChIKey of 4-[2-cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is MQCUFPLOFMRYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-8(2)12(7-3-6-11)9(13)4-5-10(14)15/h8H,3-5,7H2,1-2H3,(H,14,15).
What are the key properties of 4-[2-cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid?
4-[2-cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 212.25 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanoethyl(propan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 43578393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).