(E)-2-amino-4-(3-methylphenyl)but-3-enoic acid

C11H13NO2 — CID 105444865

IUPAC(E)-2-amino-4-(3-methylphenyl)but-3-enoic acid
SMILESCc1cccc(/C=C/C(N)C(=O)O)c1
InChIInChI=1S/C11H13NO2/c1-8-3-2-4-9(7-8)5-6-10(12)11(13)14/h2-7,10H,12H2,1H3,(H,13,14)/b6-5+
InChIKeyBVTOOFYOGXFBBD-AATRIKPKSA-N
MW191.23 g/mol
LogP1.42
Rot. Bonds3

About (E)-2-amino-4-(3-methylphenyl)but-3-enoic acid

(E)-2-amino-4-(3-methylphenyl)but-3-enoic acid (PubChem CID 105444865) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (E)-2-amino-4-(3-methylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-4-(3-methylphenyl)but-3-enoic acid
PubChem CID105444865
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(E)-2-amino-4-(3-methylphenyl)but-3-enoic acid
SMILESCc1cccc(/C=C/C(N)C(=O)O)c1
InChIInChI=1S/C11H13NO2/c1-8-3-2-4-9(7-8)5-6-10(12)11(13)14/h2-7,10H,12H2,1H3,(H,13,14)/b6-5+
InChIKeyBVTOOFYOGXFBBD-AATRIKPKSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-2-amino-4-(3-methoxyphenyl)but-3-enoic acid
CID 105460058
2-amino-4-(3,4-dihydroxyphenyl)but-3-enoic acid
CID 70558627
1-methyl-3-[(E)-2-(3-methylphenyl)ethenyl]benzene
CID 12625550
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886
2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 55008257
(E)-2-amino-4-(4-chlorophenyl)but-3-enoic acid
CID 70434643
(Z)-2-(3-methylphenyl)ethenamine
CID 142266989
(E)-2-amino-4-(4-methoxyphenyl)but-3-enoic acid
CID 105460059
(E)-3-methyl-4-(3-methylphenyl)but-3-en-2-amine
CID 103091736
(E)-3-(3-methylphenyl)prop-2-enethioyl chloride
CID 22736701
3-methyl-4-(3-methylphenyl)but-3-en-2-one
CID 67408279

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-4-(3-methylphenyl)but-3-enoic acid?
The IUPAC name of (E)-2-amino-4-(3-methylphenyl)but-3-enoic acid (CID 105444865) is (E)-2-amino-4-(3-methylphenyl)but-3-enoic acid.
What is the SMILES notation for (E)-2-amino-4-(3-methylphenyl)but-3-enoic acid?
The canonical SMILES for (E)-2-amino-4-(3-methylphenyl)but-3-enoic acid is Cc1cccc(/C=C/C(N)C(=O)O)c1.
What is the InChIKey of (E)-2-amino-4-(3-methylphenyl)but-3-enoic acid?
The InChIKey is BVTOOFYOGXFBBD-AATRIKPKSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8-3-2-4-9(7-8)5-6-10(12)11(13)14/h2-7,10H,12H2,1H3,(H,13,14)/b6-5+.
What are the key properties of (E)-2-amino-4-(3-methylphenyl)but-3-enoic acid?
(E)-2-amino-4-(3-methylphenyl)but-3-enoic acid has a molecular weight of 191.23 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-4-(3-methylphenyl)but-3-enoic acid is sourced from PubChem (CID 105444865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).