(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid

C9H16N2O4 — CID 30053119

IUPAC(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
SMILESCC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-9(2,3)8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1
InChIKeyHZPXMMLAPIGSJI-YFKPBYRVSA-N
MW216.24 g/mol
LogP-0.52
Rot. Bonds4

About (2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid

(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid (PubChem CID 30053119) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
PubChem CID30053119
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
SMILESCC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-9(2,3)8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1
InChIKeyHZPXMMLAPIGSJI-YFKPBYRVSA-N
XLogP-0.52
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid
CID 43171415
(2R)-4-amino-2-[(2-amino-2-methylpentanoyl)amino]-4-oxobutanoic acid
CID 113342300
4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid
CID 55260321
(2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 175691848
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639
(2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid
CID 114004733
(2S)-4-amino-2-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 104870476
2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid
CID 134470772
(2R)-4-amino-2-(3-aminobutanoylamino)-4-oxobutanoic acid
CID 103870227
(2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid
CID 114101316

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid (CID 30053119) is (2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid is CC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid?
The InChIKey is HZPXMMLAPIGSJI-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-9(2,3)8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid?
(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 30053119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).