4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid

C18H20N2O6 — CID 54370185

IUPAC4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid
SMILESCC(=CC(=O)NCc1cccc(CNC(=O)C=C(C)C(=O)O)c1)C(=O)O
InChIInChI=1S/C18H20N2O6/c1-11(17(23)24)6-15(21)19-9-13-4-3-5-14(8-13)10-20-16(22)7-12(2)18(25)26/h3-8H,9-10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)
InChIKeyUSQFHOQLQKBVKQ-UHFFFAOYSA-N
MW360.37 g/mol
LogP0.98
Rot. Bonds8

About 4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid

4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid (PubChem CID 54370185) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid
PubChem CID54370185
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid
SMILESCC(=CC(=O)NCc1cccc(CNC(=O)C=C(C)C(=O)O)c1)C(=O)O
InChIInChI=1S/C18H20N2O6/c1-11(17(23)24)6-15(21)19-9-13-4-3-5-14(8-13)10-20-16(22)7-12(2)18(25)26/h3-8H,9-10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)
InChIKeyUSQFHOQLQKBVKQ-UHFFFAOYSA-N
XLogP0.98
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid
CID 148609820
(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691
(2Z,4E)-N-benzyl-3-methyl-5-phenylpenta-2,4-dienamide
CID 102036043
(E)-N-benzyl-3-ethoxy-3-hydroxyprop-2-enamide
CID 135040365
S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate
CID 58004919
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
(Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid
CID 103243938
N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide
CID 76990334
(Z)-2-methyl-4-[(3-methylphenyl)methylamino]but-2-enoic acid
CID 103239916
(2R)-2-amino-3-[3-[[[(E)-4-oxobut-2-enoyl]amino]methyl]phenyl]propanoic acid
CID 146176386
3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 3261410
3-methyl-N-(naphthalen-2-ylmethyl)pent-2-enamide
CID 175919699

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid (CID 54370185) is 4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid is CC(=CC(=O)NCc1cccc(CNC(=O)C=C(C)C(=O)O)c1)C(=O)O.
What is the InChIKey of 4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is USQFHOQLQKBVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-11(17(23)24)6-15(21)19-9-13-4-3-5-14(8-13)10-20-16(22)7-12(2)18(25)26/h3-8H,9-10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26).
What are the key properties of 4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid?
4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 360.37 g/mol, XLogP of 0.98, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 54370185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).