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

C9H12N2O3 — CID 103243708

IUPAC(E)-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid
SMILESCc1cc(CNC/C=C/C(=O)O)no1
InChIInChI=1S/C9H12N2O3/c1-7-5-8(11-14-7)6-10-4-2-3-9(12)13/h2-3,5,10H,4,6H2,1H3,(H,12,13)/b3-2+
InChIKeyLFVRCNWJBFNCTI-NSCUHMNNSA-N
MW196.21 g/mol
LogP0.71
Rot. Bonds5

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

(E)-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid (PubChem CID 103243708) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is (E)-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid
PubChem CID103243708
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name(E)-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid
SMILESCc1cc(CNC/C=C/C(=O)O)no1
InChIInChI=1S/C9H12N2O3/c1-7-5-8(11-14-7)6-10-4-2-3-9(12)13/h2-3,5,10H,4,6H2,1H3,(H,12,13)/b3-2+
InChIKeyLFVRCNWJBFNCTI-NSCUHMNNSA-N
XLogP0.71
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.71
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

(Z)-3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid
CID 103243710
(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
CID 106401708
N-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]acetamide
CID 60695514
5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103243727
N,N-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]acetamide
CID 60698204
2-[(5-methyl-1,2-oxazol-3-yl)methylamino]butanoic acid
CID 64669367
methyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate
CID 103243724
1-[(5-methyl-1,2-oxazol-3-yl)methylamino]cyclobutane-1-carboxylic acid
CID 81166855
5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
CID 104608825
3-[2-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77018568
(Z)-3-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]prop-2-en-1-amine
CID 106437650
(Z)-2,3-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 55168124

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid (CID 103243708) is (E)-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid is Cc1cc(CNC/C=C/C(=O)O)no1.
What is the InChIKey of (E)-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid?
The InChIKey is LFVRCNWJBFNCTI-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-7-5-8(11-14-7)6-10-4-2-3-9(12)13/h2-3,5,10H,4,6H2,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid?
(E)-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103243708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).