2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid

C13H15NO3 — CID 54926318

IUPAC2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid
SMILESC/C=C/C(=O)N(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H15NO3/c1-3-4-12(15)14(9-13(16)17)11-7-5-10(2)6-8-11/h3-8H,9H2,1-2H3,(H,16,17)/b4-3+
InChIKeyJBLHEIIUCDUIPJ-ONEGZZNKSA-N
MW233.27 g/mol
LogP1.99
Rot. Bonds4

About 2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid

2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid (PubChem CID 54926318) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid
PubChem CID54926318
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid
SMILESC/C=C/C(=O)N(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H15NO3/c1-3-4-12(15)14(9-13(16)17)11-7-5-10(2)6-8-11/h3-8H,9H2,1-2H3,(H,16,17)/b4-3+
InChIKeyJBLHEIIUCDUIPJ-ONEGZZNKSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(2,2-difluoroacetyl)-4-methylanilino)acetic acid
CID 103513169
2-[N-(diethylcarbamoyl)-4-methylanilino]acetic acid
CID 61186783
2-(N-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-methylanilino)acetic acid
CID 63700444
2-(N-(2-hydroxybenzoyl)-4-methylanilino)acetic acid
CID 60831615
2-[4-methyl-N-[2-(methylamino)propanoyl]anilino]acetic acid
CID 62638790
2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid
CID 61161836
2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid
CID 61161641
2-[4-methyl-N-(4-methylpentanoyl)anilino]acetic acid
CID 60830764
2-(N-(1,5-dimethylpyrrole-2-carbonyl)-4-methylanilino)acetic acid
CID 60831784
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid
CID 61160496
2-(N-[cyclopropyl(ethyl)carbamoyl]-4-methylanilino)acetic acid
CID 61194123
2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid
CID 135165298

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid?
The IUPAC name of 2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid (CID 54926318) is 2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid?
The canonical SMILES for 2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid is C/C=C/C(=O)N(CC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid?
The InChIKey is JBLHEIIUCDUIPJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-4-12(15)14(9-13(16)17)11-7-5-10(2)6-8-11/h3-8H,9H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of 2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid?
2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid has a molecular weight of 233.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid is sourced from PubChem (CID 54926318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).