(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid

C13H15NO3 — CID 54875189

IUPAC(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCc1cccc(CN(C)C(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C13H15NO3/c1-10-4-3-5-11(8-10)9-14(2)12(15)6-7-13(16)17/h3-8H,9H2,1-2H3,(H,16,17)/b7-6+
InChIKeyGJLZOAYFJSCELD-VOTSOKGWSA-N
MW233.27 g/mol
LogP1.59
Rot. Bonds4

About (E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid

(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid (PubChem CID 54875189) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
PubChem CID54875189
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCc1cccc(CN(C)C(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C13H15NO3/c1-10-4-3-5-11(8-10)9-14(2)12(15)6-7-13(16)17/h3-8H,9H2,1-2H3,(H,16,17)/b7-6+
InChIKeyGJLZOAYFJSCELD-VOTSOKGWSA-N
XLogP1.59
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 ≤ 51.59
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

(E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 39360084
(E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid
CID 39360086
3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250
2-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 82125717
(E)-3-(3-aminophenyl)-N-methyl-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 115343261
methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate
CID 115174419
2-amino-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115181119
3-amino-1-methyl-1-[(3-methylphenyl)methyl]urea
CID 61411496
ethyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 60755647
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986
3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186248
(E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid
CID 82238971

Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid (CID 54875189) is (E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid is Cc1cccc(CN(C)C(=O)/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is GJLZOAYFJSCELD-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10-4-3-5-11(8-10)9-14(2)12(15)6-7-13(16)17/h3-8H,9H2,1-2H3,(H,16,17)/b7-6+.
What are the key properties of (E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54875189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).