4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid

C12H22N2O4 — CID 43172456

IUPAC4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CNC(=O)C(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-12(2,3)11(18)13-8-9(15)14(4)7-5-6-10(16)17/h5-8H2,1-4H3,(H,13,18)(H,16,17)
InChIKeyZTTJFSIBKNGMBU-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.47
Rot. Bonds6

About 4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid

4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid (PubChem CID 43172456) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid
PubChem CID43172456
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CNC(=O)C(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-12(2,3)11(18)13-8-9(15)14(4)7-5-6-10(16)17/h5-8H2,1-4H3,(H,13,18)(H,16,17)
InChIKeyZTTJFSIBKNGMBU-UHFFFAOYSA-N
XLogP0.47
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-(methoxycarbonylamino)acetyl]-methylamino]pentanoic acid
CID 88919020
N-[2-(dimethylamino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 60667715
4-[methyl-[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid
CID 43359989
3-[[2-(tert-butylamino)acetyl]-methylamino]propanoic acid
CID 79256387
2,2-dimethyl-N-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]propanamide
CID 112993675
3-[[2-(butanoylamino)acetyl]-methylamino]propanoic acid
CID 115596400
4-[methyl-[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 43359941
4-[methyl-[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]butanoic acid
CID 119172823
4-[heptanoyl(methyl)amino]butanoic acid
CID 43172442
4-[methyl(2,2,3-trimethylbutylcarbamoyl)amino]butanoic acid
CID 114101324
4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid
CID 115596389
4-[methyl(2-methylbutan-2-yloxycarbonyl)amino]butanoic acid
CID 143613180

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid (CID 43172456) is 4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CNC(=O)C(C)(C)C.
What is the InChIKey of 4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid?
The InChIKey is ZTTJFSIBKNGMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)11(18)13-8-9(15)14(4)7-5-6-10(16)17/h5-8H2,1-4H3,(H,13,18)(H,16,17).
What are the key properties of 4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid?
4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid is sourced from PubChem (CID 43172456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).