3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid

C11H21N3O4 — CID 106097791

IUPAC3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CC(N)=O)NC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-10(2,8(16)17)6-13-9(18)14-11(3,4)5-7(12)15/h5-6H2,1-4H3,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeySNQDTNNIYZLRRT-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.05
Rot. Bonds6

About 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid

3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid (PubChem CID 106097791) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid
PubChem CID106097791
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CC(N)=O)NC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-10(2,8(16)17)6-13-9(18)14-11(3,4)5-7(12)15/h5-6H2,1-4H3,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeySNQDTNNIYZLRRT-UHFFFAOYSA-N
XLogP0.05
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid
CID 106097819
3-(tert-butylcarbamoylamino)-3-methylbutanamide
CID 106096156
3-(butylcarbamoylamino)-3-methylbutanamide
CID 106096139
5-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 114143086
3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid
CID 106097804
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2-methylbutanoic acid
CID 106097853
3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428456
2-(2,2-dimethylpropylcarbamoylamino)-2-methylpropanoic acid
CID 61266743
3-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide
CID 106096105
2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid
CID 114101334
2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-3-methoxypropanoic acid
CID 114143079
2,2-dimethyl-3-(2-methylprop-2-enylcarbamoylamino)propanoic acid
CID 114618034

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid (CID 106097791) is 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid is CC(C)(CC(N)=O)NC(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is SNQDTNNIYZLRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-10(2,8(16)17)6-13-9(18)14-11(3,4)5-7(12)15/h5-6H2,1-4H3,(H2,12,15)(H,16,17)(H2,13,14,18).
What are the key properties of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid?
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 259.31 g/mol, XLogP of 0.05, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 106097791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).