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

C10H14N2O3 — CID 106373680

IUPAC(E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid
SMILESCc1nc(CNC/C=C/C(=O)O)oc1C
InChIInChI=1S/C10H14N2O3/c1-7-8(2)15-9(12-7)6-11-5-3-4-10(13)14/h3-4,11H,5-6H2,1-2H3,(H,13,14)/b4-3+
InChIKeyHHHPLCBGEFFCRO-ONEGZZNKSA-N
MW210.23 g/mol
LogP1.02
Rot. Bonds5

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

(E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid (PubChem CID 106373680) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid
PubChem CID106373680
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name(E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid
SMILESCc1nc(CNC/C=C/C(=O)O)oc1C
InChIInChI=1S/C10H14N2O3/c1-7-8(2)15-9(12-7)6-11-5-3-4-10(13)14/h3-4,11H,5-6H2,1-2H3,(H,13,14)/b4-3+
InChIKeyHHHPLCBGEFFCRO-ONEGZZNKSA-N
XLogP1.02
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid (CID 106373680) is (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid is Cc1nc(CNC/C=C/C(=O)O)oc1C.
What is the InChIKey of (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid?
The InChIKey is HHHPLCBGEFFCRO-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-7-8(2)15-9(12-7)6-11-5-3-4-10(13)14/h3-4,11H,5-6H2,1-2H3,(H,13,14)/b4-3+.
What are the key properties of (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid?
(E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid has a molecular weight of 210.23 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 106373680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).