3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid

C9H16N2O4 — CID 115427067

IUPAC3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(=O)NCC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-6(12)10-4-7(13)11-5-9(2,3)8(14)15/h4-5H2,1-3H3,(H,10,12)(H,11,13)(H,14,15)
InChIKeySBHVUWDBTDLPBB-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.65
Rot. Bonds5

About 3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid

3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 115427067) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid
PubChem CID115427067
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(=O)NCC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-6(12)10-4-7(13)11-5-9(2,3)8(14)15/h4-5H2,1-3H3,(H,10,12)(H,11,13)(H,14,15)
InChIKeySBHVUWDBTDLPBB-UHFFFAOYSA-N
XLogP-0.65
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-N-(2-amino-2-methylpropyl)acetamide
CID 81482471
3-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428434
3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid
CID 81369341
3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]-2,2-dimethylpropanoic acid
CID 119250220
3-(but-3-enoylamino)-2,2-dimethylpropanoic acid
CID 115427141
2,2-dimethyl-3-(pentanoylamino)propanoic acid
CID 81367765
3-(3-methoxybutanoylamino)-2,2-dimethylpropanoic acid
CID 115910002
2-acetamido-N-(2-hydroxy-2,4-dimethylpentyl)acetamide
CID 66178769
2,2-dimethyl-3-(2-methylprop-2-enylcarbamoylamino)propanoic acid
CID 114618034
3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid
CID 115427115
2,2-dimethyl-3-(methylamino)propanoic acid
CID 21458635
2-[[(2-acetamidoacetyl)amino]methyl]-3-methylbutanoic acid
CID 65215296

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid (CID 115427067) is 3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid is CC(=O)NCC(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is SBHVUWDBTDLPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-6(12)10-4-7(13)11-5-9(2,3)8(14)15/h4-5H2,1-3H3,(H,10,12)(H,11,13)(H,14,15).
What are the key properties of 3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid?
3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).