2-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]acetic acid

C9H15NO5 — CID 123134771

IUPAC2-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]acetic acid
SMILESCOC(=O)C(C)(C)CC(=O)NCC(=O)O
InChIInChI=1S/C9H15NO5/c1-9(2,8(14)15-3)4-6(11)10-5-7(12)13/h4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyUUXUMGRSIDDGBZ-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.22
Rot. Bonds5

About 2-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]acetic acid

2-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]acetic acid (PubChem CID 123134771) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]acetic acid
PubChem CID123134771
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name2-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]acetic acid
SMILESCOC(=O)C(C)(C)CC(=O)NCC(=O)O
InChIInChI=1S/C9H15NO5/c1-9(2,8(14)15-3)4-6(11)10-5-7(12)13/h4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyUUXUMGRSIDDGBZ-UHFFFAOYSA-N
XLogP-0.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methoxy-2-oxoethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302151
2-[(3-acetylsulfanyl-3-methylbutanoyl)amino]acetic acid
CID 54424453
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(methoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 87757746
2-[(2-tert-butylsulfonylacetyl)amino]acetic acid
CID 120513598
2-[[2-(2,2-dimethylbutanoylamino)acetyl]amino]acetic acid
CID 62677817
2-[(2-methoxy-2-methylpropanoyl)amino]acetic acid
CID 115909635
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 54868024
methane;methyl 2,2-dimethylbutanoate
CID 161256043
3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate
CID 159359764
4-(3-methoxypropylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65298010
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]acetic acid?
The IUPAC name of 2-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]acetic acid (CID 123134771) is 2-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]acetic acid?
The canonical SMILES for 2-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]acetic acid is COC(=O)C(C)(C)CC(=O)NCC(=O)O.
What is the InChIKey of 2-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]acetic acid?
The InChIKey is UUXUMGRSIDDGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-9(2,8(14)15-3)4-6(11)10-5-7(12)13/h4-5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]acetic acid?
2-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]acetic acid has a molecular weight of 217.22 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3,3-dimethyl-4-oxobutanoyl)amino]acetic acid is sourced from PubChem (CID 123134771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).