(E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid

C14H19NO3 — CID 116940873

IUPAC(E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid
SMILESCOc1c(C)cc(C(N)/C=C/C(=O)O)c(C)c1C
InChIInChI=1S/C14H19NO3/c1-8-7-11(12(15)5-6-13(16)17)9(2)10(3)14(8)18-4/h5-7,12H,15H2,1-4H3,(H,16,17)/b6-5+
InChIKeyOSVPFBNCEFYIFS-AATRIKPKSA-N
MW249.31 g/mol
LogP2.26
Rot. Bonds4

About (E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid

(E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid (PubChem CID 116940873) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid
PubChem CID116940873
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid
SMILESCOc1c(C)cc(C(N)/C=C/C(=O)O)c(C)c1C
InChIInChI=1S/C14H19NO3/c1-8-7-11(12(15)5-6-13(16)17)9(2)10(3)14(8)18-4/h5-7,12H,15H2,1-4H3,(H,16,17)/b6-5+
InChIKeyOSVPFBNCEFYIFS-AATRIKPKSA-N
XLogP2.26
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956328
(E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid
CID 116940947
(E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
CID 116940848
methoxy-(4-methoxy-2,3,5-trimethylphenyl)methanamine
CID 116947288
bromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine
CID 116947618
(E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid
CID 116940824
(E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid
CID 116940825
(E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956327
2-cyclopropyl-2-(4-methoxy-2,3,5-trimethylphenyl)acetic acid
CID 82480271
1-(4-methoxy-2,3,5-trimethylphenyl)propane-1,3-diamine
CID 116932790
1-[2-chloro-1-(4-methoxy-2,3,5-trimethylphenyl)ethyl]-4-methoxy-2,3,5-trimethylbenzene
CID 88767616
(E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956330

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid?
The IUPAC name of (E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid (CID 116940873) is (E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid is COc1c(C)cc(C(N)/C=C/C(=O)O)c(C)c1C.
What is the InChIKey of (E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid?
The InChIKey is OSVPFBNCEFYIFS-AATRIKPKSA-N. The full InChI is InChI=1S/C14H19NO3/c1-8-7-11(12(15)5-6-13(16)17)9(2)10(3)14(8)18-4/h5-7,12H,15H2,1-4H3,(H,16,17)/b6-5+.
What are the key properties of (E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid?
(E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid is sourced from PubChem (CID 116940873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).