(E)-4-amino-4-(4-methylphenyl)but-2-enoic acid

C11H13NO2 — CID 116940805

IUPAC(E)-4-amino-4-(4-methylphenyl)but-2-enoic acid
SMILESCc1ccc(C(N)/C=C/C(=O)O)cc1
InChIInChI=1S/C11H13NO2/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-7,10H,12H2,1H3,(H,13,14)/b7-6+
InChIKeyOWWSLIYKMFDOQF-VOTSOKGWSA-N
MW191.23 g/mol
LogP1.64
Rot. Bonds3

About (E)-4-amino-4-(4-methylphenyl)but-2-enoic acid

(E)-4-amino-4-(4-methylphenyl)but-2-enoic acid (PubChem CID 116940805) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (E)-4-amino-4-(4-methylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-amino-4-(4-methylphenyl)but-2-enoic acid
PubChem CID116940805
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(E)-4-amino-4-(4-methylphenyl)but-2-enoic acid
SMILESCc1ccc(C(N)/C=C/C(=O)O)cc1
InChIInChI=1S/C11H13NO2/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-7,10H,12H2,1H3,(H,13,14)/b7-6+
InChIKeyOWWSLIYKMFDOQF-VOTSOKGWSA-N
XLogP1.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.64
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-(1,3-benzodioxol-5-yl)but-2-enoic acid
CID 116940833
1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid
CID 159804080
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(2R,3S)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoic acid
CID 67807121
(E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid
CID 116940873
carbonic acid;1,4-xylene
CID 89415214
amino-(4-methylphenyl)methanol
CID 70304176
prop-2-enoic acid;1,4-xylene
CID 67822281
(E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid
CID 159795832
2-aminopropanoic acid;toluene
CID 18362169
(2S)-2-hydroxy-2-(4-methylphenyl)acetaldehyde
CID 130026128

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-4-(4-methylphenyl)but-2-enoic acid?
The IUPAC name of (E)-4-amino-4-(4-methylphenyl)but-2-enoic acid (CID 116940805) is (E)-4-amino-4-(4-methylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-amino-4-(4-methylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-amino-4-(4-methylphenyl)but-2-enoic acid is Cc1ccc(C(N)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-amino-4-(4-methylphenyl)but-2-enoic acid?
The InChIKey is OWWSLIYKMFDOQF-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-7,10H,12H2,1H3,(H,13,14)/b7-6+.
What are the key properties of (E)-4-amino-4-(4-methylphenyl)but-2-enoic acid?
(E)-4-amino-4-(4-methylphenyl)but-2-enoic acid has a molecular weight of 191.23 g/mol, XLogP of 1.64, 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-(4-methylphenyl)but-2-enoic acid is sourced from PubChem (CID 116940805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).