4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid

C9H16N2O4 — CID 16778207

IUPAC4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid
SMILESCC(C)CC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-5(2)3-8(13)11-6(9(14)15)4-7(10)12/h5-6H,3-4H2,1-2H3,(H2,10,12)(H,11,13)(H,14,15)
InChIKeyQHSGYRIMHGMCKX-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.52
Rot. Bonds6

About 4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid

4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid (PubChem CID 16778207) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid
PubChem CID16778207
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid
SMILESCC(C)CC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-5(2)3-8(13)11-6(9(14)15)4-7(10)12/h5-6H,3-4H2,1-2H3,(H2,10,12)(H,11,13)(H,14,15)
InChIKeyQHSGYRIMHGMCKX-UHFFFAOYSA-N
XLogP-0.52
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid (CID 16778207) is 4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid is CC(C)CC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid?
The InChIKey is QHSGYRIMHGMCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-5(2)3-8(13)11-6(9(14)15)4-7(10)12/h5-6H,3-4H2,1-2H3,(H2,10,12)(H,11,13)(H,14,15).
What are the key properties of 4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid?
4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 16778207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).