(E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid

C14H19NO2 — CID 116940848

IUPAC(E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
SMILESCc1cc(C)c(C)c(C(N)/C=C/C(=O)O)c1C
InChIInChI=1S/C14H19NO2/c1-8-7-9(2)11(4)14(10(8)3)12(15)5-6-13(16)17/h5-7,12H,15H2,1-4H3,(H,16,17)/b6-5+
InChIKeyAYGFKRRYJFWDQK-AATRIKPKSA-N
MW233.31 g/mol
LogP2.56
Rot. Bonds3

About (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid

(E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid (PubChem CID 116940848) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
PubChem CID116940848
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
SMILESCc1cc(C)c(C)c(C(N)/C=C/C(=O)O)c1C
InChIInChI=1S/C14H19NO2/c1-8-7-9(2)11(4)14(10(8)3)12(15)5-6-13(16)17/h5-7,12H,15H2,1-4H3,(H,16,17)/b6-5+
InChIKeyAYGFKRRYJFWDQK-AATRIKPKSA-N
XLogP2.56
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid
CID 116940873
(E)-4-amino-4-(4-methylphenyl)but-2-enoic acid
CID 116940805
(E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid
CID 116940947
4-amino-3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid
CID 116938292
4-amino-2,2-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid
CID 65298192
(E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
CID 82285492
(E,4S)-4-aminopent-2-enoic acid;hydrochloride
CID 87478864
(E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid
CID 116940825
(E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid
CID 116940824
2-amino-N',N'-dimethyl-2-(2,3,5,6-tetramethylphenyl)acetohydrazide
CID 116849797
(E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid
CID 116919495
(E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid
CID 116940833

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid?
The IUPAC name of (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid (CID 116940848) is (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid is Cc1cc(C)c(C)c(C(N)/C=C/C(=O)O)c1C.
What is the InChIKey of (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid?
The InChIKey is AYGFKRRYJFWDQK-AATRIKPKSA-N. The full InChI is InChI=1S/C14H19NO2/c1-8-7-9(2)11(4)14(10(8)3)12(15)5-6-13(16)17/h5-7,12H,15H2,1-4H3,(H,16,17)/b6-5+.
What are the key properties of (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid?
(E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid is sourced from PubChem (CID 116940848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).