2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid

C9H15NO4 — CID 173295752

IUPAC2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid
SMILESCCC(NCC(=O)O)=C(C)C(=O)OC
InChIInChI=1S/C9H15NO4/c1-4-7(10-5-8(11)12)6(2)9(13)14-3/h10H,4-5H2,1-3H3,(H,11,12)
InChIKeyWDVBIEIZYQOYOS-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.52
Rot. Bonds5

About 2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid

2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid (PubChem CID 173295752) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid
PubChem CID173295752
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid
SMILESCCC(NCC(=O)O)=C(C)C(=O)OC
InChIInChI=1S/C9H15NO4/c1-4-7(10-5-8(11)12)6(2)9(13)14-3/h10H,4-5H2,1-3H3,(H,11,12)
InChIKeyWDVBIEIZYQOYOS-UHFFFAOYSA-N
XLogP0.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azane;methyl 2,3-dimethylpent-2-enoate;hydrochloride
CID 174493764
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
methyl 3-hydroxy-3-methoxy-2-methylprop-2-enoate
CID 15971438
bis(2-acetamidoacetic acid);copper;trihydrate
CID 57404078
ethane;2-(2-oxopropanoylamino)acetic acid
CID 143031622
2-methylpropane;2-(propanoylamino)acetic acid
CID 144657860
methyl 2-methyl-3-propylhex-2-enoate
CID 15856734
methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate
CID 173031659
2-(ethoxycarbonylamino)acetic acid;propane
CID 145279324
2-[[(E)-pent-2-en-2-yl]amino]acetic acid
CID 155297764
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
methyl (Z)-2-ethyl-3-(methylamino)pent-2-enoate
CID 146602633

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid?
The IUPAC name of 2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid (CID 173295752) is 2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid is CCC(NCC(=O)O)=C(C)C(=O)OC.
What is the InChIKey of 2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid?
The InChIKey is WDVBIEIZYQOYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-7(10-5-8(11)12)6(2)9(13)14-3/h10H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid?
2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid has a molecular weight of 201.22 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid is sourced from PubChem (CID 173295752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).