4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid

C12H21N3O5 — CID 43171415

IUPAC4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid
SMILESCC(C)(C)C(=O)NCCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C12H21N3O5/c1-12(2,3)11(20)14-5-4-9(17)15-7(10(18)19)6-8(13)16/h7H,4-6H2,1-3H3,(H2,13,16)(H,14,20)(H,15,17)(H,18,19)
InChIKeyOZWFVSDIVUFEHM-UHFFFAOYSA-N
MW287.32 g/mol
LogP-1.02
Rot. Bonds7

About 4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid

4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid (PubChem CID 43171415) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid
PubChem CID43171415
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid
SMILESCC(C)(C)C(=O)NCCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C12H21N3O5/c1-12(2,3)11(20)14-5-4-9(17)15-7(10(18)19)6-8(13)16/h7H,4-6H2,1-3H3,(H2,13,16)(H,14,20)(H,15,17)(H,18,19)
InChIKeyOZWFVSDIVUFEHM-UHFFFAOYSA-N
XLogP-1.02
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
CID 30053119
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid
CID 62479125
(2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 61143118
(2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid
CID 103870299
4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996
4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid
CID 55260321
4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 43357084
4-amino-2-[3-(cyclopropylamino)propanoylamino]-4-oxobutanoic acid
CID 61158477
(2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid
CID 107144381
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
N-[3-(2-aminoethylamino)-3-oxopropyl]-2,2-dimethylpropanamide
CID 119382533

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid (CID 43171415) is 4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid is CC(C)(C)C(=O)NCCC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid?
The InChIKey is OZWFVSDIVUFEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-12(2,3)11(20)14-5-4-9(17)15-7(10(18)19)6-8(13)16/h7H,4-6H2,1-3H3,(H2,13,16)(H,14,20)(H,15,17)(H,18,19).
What are the key properties of 4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid?
4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid has a molecular weight of 287.32 g/mol, XLogP of -1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 43171415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).