(Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid

C11H16N2O3 — CID 106373547

IUPAC(Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid
SMILESCC/C(=C/CNCc1ncc(C)o1)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-3-9(11(14)15)4-5-12-7-10-13-6-8(2)16-10/h4,6,12H,3,5,7H2,1-2H3,(H,14,15)/b9-4-
InChIKeyPCROEOPDPUCFIH-WTKPLQERSA-N
MW224.26 g/mol
LogP1.49
Rot. Bonds6

About (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid

(Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid (PubChem CID 106373547) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid
PubChem CID106373547
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid
SMILESCC/C(=C/CNCc1ncc(C)o1)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-3-9(11(14)15)4-5-12-7-10-13-6-8(2)16-10/h4,6,12H,3,5,7H2,1-2H3,(H,14,15)/b9-4-
InChIKeyPCROEOPDPUCFIH-WTKPLQERSA-N
XLogP1.49
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.49
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'}

Analyze (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid with MolForge

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Related Compounds

2-[(5-methyl-1,3-oxazol-2-yl)methylamino]acetic acid
CID 106372016
2-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]propanoic acid
CID 106373556
N-butyl-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]acetamide
CID 106372322
3-[(5-methyl-1,3-oxazol-2-yl)methylamino]propan-1-ol
CID 106371738
(Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid
CID 103268488
1-ethyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]urea
CID 103738715
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-N-propan-2-ylacetamide
CID 106372389
1-[4-[(5-methyl-1,3-oxazol-2-yl)methylamino]phenyl]propan-1-one
CID 106373886
1-cyclopropyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275583
2-ethoxy-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 106372226
4-(methylamino)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]butanamide
CID 103811586
2-methoxy-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 65181879

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid (CID 106373547) is (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid is CC/C(=C/CNCc1ncc(C)o1)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid?
The InChIKey is PCROEOPDPUCFIH-WTKPLQERSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-9(11(14)15)4-5-12-7-10-13-6-8(2)16-10/h4,6,12H,3,5,7H2,1-2H3,(H,14,15)/b9-4-.
What are the key properties of (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid?
(Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 106373547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).