3-methyl-4-(2-methylpropoxyamino)but-2-enoic acid

C9H17NO3 — CID 103261577

IUPAC3-methyl-4-(2-methylpropoxyamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNOCC(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)6-13-10-5-8(3)4-9(11)12/h4,7,10H,5-6H2,1-3H3,(H,11,12)
InChIKeyYMLKSQFEXFMVEA-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.19
Rot. Bonds6

About 3-methyl-4-(2-methylpropoxyamino)but-2-enoic acid

3-methyl-4-(2-methylpropoxyamino)but-2-enoic acid (PubChem CID 103261577) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-methyl-4-(2-methylpropoxyamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-methylpropoxyamino)but-2-enoic acid
PubChem CID103261577
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-methyl-4-(2-methylpropoxyamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNOCC(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)6-13-10-5-8(3)4-9(11)12/h4,7,10H,5-6H2,1-3H3,(H,11,12)
InChIKeyYMLKSQFEXFMVEA-UHFFFAOYSA-N
XLogP1.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
CID 103261634
(Z)-4-(methoxyamino)-2-methylbut-2-enoic acid
CID 103254295
4-(Methoxyamino)-3-methylbut-2-enoic acid
CID 103254309
(Z)-4-(ethoxyamino)-2-methylbut-2-enoic acid
CID 103254484
4-(Ethoxyamino)-3-methylbut-2-enoic acid
CID 103254499
3-Methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid
CID 103261394
(Z)-2-methyl-4-(2-methylpropoxyamino)but-2-enoic acid
CID 103261559
(E)-4-(2-methylpropoxyamino)but-2-enoic acid
CID 103261575
4-(2-Methoxyethoxyamino)-3-methylbut-2-enoic acid
CID 103261690
4-(Cyclopentyloxyamino)-3-methylbut-2-enoic acid
CID 103262111
4-(Hydroxyamino)-3-methylbut-2-enoic acid
CID 103282676
(E)-4-(hydroxyamino)-3-methylbut-2-enoic acid
CID 133628085

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylpropoxyamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(2-methylpropoxyamino)but-2-enoic acid (CID 103261577) is 3-methyl-4-(2-methylpropoxyamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(2-methylpropoxyamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(2-methylpropoxyamino)but-2-enoic acid is CC(=CC(=O)O)CNOCC(C)C.
What is the InChIKey of 3-methyl-4-(2-methylpropoxyamino)but-2-enoic acid?
The InChIKey is YMLKSQFEXFMVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)6-13-10-5-8(3)4-9(11)12/h4,7,10H,5-6H2,1-3H3,(H,11,12).
What are the key properties of 3-methyl-4-(2-methylpropoxyamino)but-2-enoic acid?
3-methyl-4-(2-methylpropoxyamino)but-2-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylpropoxyamino)but-2-enoic acid is sourced from PubChem (CID 103261577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).