4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid

C11H16N2O3 — CID 106373693

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid
SMILESCC(=CCNCc1nc(C)c(C)o1)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-7(11(14)15)4-5-12-6-10-13-8(2)9(3)16-10/h4,12H,5-6H2,1-3H3,(H,14,15)
InChIKeyBBERBSUCXJBQPS-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.41
Rot. Bonds5

About 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid

4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid (PubChem CID 106373693) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid
PubChem CID106373693
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid
SMILESCC(=CCNCc1nc(C)c(C)o1)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-7(11(14)15)4-5-12-6-10-13-8(2)9(3)16-10/h4,12H,5-6H2,1-3H3,(H,14,15)
InChIKeyBBERBSUCXJBQPS-UHFFFAOYSA-N
XLogP1.41
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid
CID 106373645
3-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylprop-2-en-1-amine
CID 106438365
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid
CID 106920887
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]hydroxylamine
CID 82594349
(Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid
CID 103236153
6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid
CID 106370238
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-prop-2-enylurea
CID 47360072
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile
CID 106372653
(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190572
[1-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]cyclohexyl]methanol
CID 103966545
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbutanoic acid
CID 106372714
N-butan-2-yl-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetamide
CID 114180427

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid (CID 106373693) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid is CC(=CCNCc1nc(C)c(C)o1)C(=O)O.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid?
The InChIKey is BBERBSUCXJBQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-7(11(14)15)4-5-12-6-10-13-8(2)9(3)16-10/h4,12H,5-6H2,1-3H3,(H,14,15).
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 106373693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).