3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid

C12H22N2O4 — CID 64670863

IUPAC3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CNC(=O)C(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-11(2,3)10(18)13-7-8(15)14-12(4,5)6-9(16)17/h6-7H2,1-5H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyLFHUHXRPGDLVLM-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.52
Rot. Bonds5

About 3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid

3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid (PubChem CID 64670863) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid
PubChem CID64670863
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CNC(=O)C(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-11(2,3)10(18)13-7-8(15)14-12(4,5)6-9(16)17/h6-7H2,1-5H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyLFHUHXRPGDLVLM-UHFFFAOYSA-N
XLogP0.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 64702407
3-(3-aminobutanoylamino)-3-methylbutanoic acid
CID 64684104
3-[(3-amino-3-methylbutanoyl)amino]-3-methylbutanoic acid;hydrochloride
CID 86811663
3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 64672081
3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid
CID 64672275
3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
CID 64701436
3-cyclopropyl-3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propanoic acid
CID 81362383
3-methyl-3-[[2-methyl-2-(methylamino)propanoyl]amino]butanoic acid
CID 64684702
3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid
CID 115909826
3-[[[2-(2,2-dimethylpropanoylamino)acetyl]amino]methyl]-5-methylhexanoic acid
CID 65493920
3-(4-aminopentanoylamino)-3-methylbutanoic acid
CID 64683706
N-[2-(6-hydroxyhexylamino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 103919391

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid (CID 64670863) is 3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)CNC(=O)C(C)(C)C.
What is the InChIKey of 3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is LFHUHXRPGDLVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2,3)10(18)13-7-8(15)14-12(4,5)6-9(16)17/h6-7H2,1-5H3,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid?
3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 64670863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).