4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid

C9H17N3O4 — CID 79202743

IUPAC4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid
SMILESCNCC(C)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-5(4-11-2)8(14)12-6(9(15)16)3-7(10)13/h5-6,11H,3-4H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)
InChIKeyIPNNKEIFLRTQJK-UHFFFAOYSA-N
MW231.25 g/mol
LogP-1.71
Rot. Bonds7

About 4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 79202743) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid
PubChem CID79202743
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid
SMILESCNCC(C)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-5(4-11-2)8(14)12-6(9(15)16)3-7(10)13/h5-6,11H,3-4H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)
InChIKeyIPNNKEIFLRTQJK-UHFFFAOYSA-N
XLogP-1.71
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-oxobutanoic acid
CID 55123175
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639
(2R)-4-amino-2-(2-methylpentanoylamino)-4-oxobutanoic acid
CID 107821489
(2R)-4-amino-2-(2-methoxypropanoylamino)-4-oxobutanoic acid
CID 107821565
(2S)-4-amino-2-[(3-amino-2-methylbutanoyl)amino]-4-oxobutanoic acid
CID 107824629
4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoic acid
CID 79202207
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18233436
4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 104517415
(2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid
CID 57208651
(2R)-4-amino-2-(2-aminobutanoylamino)-4-oxobutanoic acid
CID 103870245
(2R)-4-amino-2-[[(2S)-2-aminobutanoyl]amino]-4-oxobutanoic acid
CID 103870339
(2S)-4-amino-2-[[(2R)-2-aminobutanoyl]amino]-4-oxobutanoic acid
CID 103870179

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid (CID 79202743) is 4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid is CNCC(C)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is IPNNKEIFLRTQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-5(4-11-2)8(14)12-6(9(15)16)3-7(10)13/h5-6,11H,3-4H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16).
What are the key properties of 4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 231.25 g/mol, XLogP of -1.71, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 79202743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).