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

C11H18N2O3 — CID 10561215

IUPAC2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoic acid
SMILESCC(C)N(C(=O)CC(C#N)C(=O)O)C(C)C
InChIInChI=1S/C11H18N2O3/c1-7(2)13(8(3)4)10(14)5-9(6-12)11(15)16/h7-9H,5H2,1-4H3,(H,15,16)
InChIKeyKCTLYOCBUYRKNA-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.25
Rot. Bonds5

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

2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 10561215) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoic acid
PubChem CID10561215
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoic acid
SMILESCC(C)N(C(=O)CC(C#N)C(=O)O)C(C)C
InChIInChI=1S/C11H18N2O3/c1-7(2)13(8(3)4)10(14)5-9(6-12)11(15)16/h7-9H,5H2,1-4H3,(H,15,16)
InChIKeyKCTLYOCBUYRKNA-UHFFFAOYSA-N
XLogP1.25
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoic acid (CID 10561215) is 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoic acid is CC(C)N(C(=O)CC(C#N)C(=O)O)C(C)C.
What is the InChIKey of 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is KCTLYOCBUYRKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-7(2)13(8(3)4)10(14)5-9(6-12)11(15)16/h7-9H,5H2,1-4H3,(H,15,16).
What are the key properties of 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoic acid?
2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 226.28 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 10561215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).