3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid

C9H17NO3 — CID 103261394

IUPAC3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNOC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-7(5-8(11)12)6-10-13-9(2,3)4/h5,10H,6H2,1-4H3,(H,11,12)
InChIKeyVJCAVDVJHFSOOB-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.34
Rot. Bonds4

About 3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid

3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid (PubChem CID 103261394) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid
PubChem CID103261394
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNOC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-7(5-8(11)12)6-10-13-9(2,3)4/h5,10H,6H2,1-4H3,(H,11,12)
InChIKeyVJCAVDVJHFSOOB-UHFFFAOYSA-N
XLogP1.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(tert-butylamino)-3-methylbut-2-enoic acid
CID 103235172
3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
CID 103261634
4-[(1-methoxy-2-methylpropan-2-yl)amino]-3-methylbut-2-enoic acid
CID 103264516
4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid
CID 103267776
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid
CID 107853982
3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid
CID 103265343
3-methyl-4-(propan-2-ylamino)but-2-enoic acid
CID 103230324
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
CID 103251702
ethyl 2-[(2-methylpropan-2-yl)oxyamino]acetate
CID 82723991
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid
CID 103256112
3-methyl-4-[(1-methylcyclohexyl)amino]but-2-enoic acid
CID 103244851
(E)-3-methylpent-2-enoic acid
CID 5473433

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid (CID 103261394) is 3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid is CC(=CC(=O)O)CNOC(C)(C)C.
What is the InChIKey of 3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid?
The InChIKey is VJCAVDVJHFSOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(5-8(11)12)6-10-13-9(2,3)4/h5,10H,6H2,1-4H3,(H,11,12).
What are the key properties of 3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid?
3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid is sourced from PubChem (CID 103261394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).