4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid

C13H13NO4 — CID 89222473

IUPAC4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid
SMILESC=C(/C=C\C(=O)O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H13NO4/c1-9(2-7-12(15)16)14-8-10-3-5-11(6-4-10)13(17)18/h2-7,14H,1,8H2,(H,15,16)(H,17,18)/b7-2-
InChIKeyXWPZIFYUJRUQSC-UQCOIBPSSA-N
MW247.25 g/mol
LogP1.63
Rot. Bonds6

About 4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid

4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid (PubChem CID 89222473) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid
PubChem CID89222473
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid
SMILESC=C(/C=C\C(=O)O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H13NO4/c1-9(2-7-12(15)16)14-8-10-3-5-11(6-4-10)13(17)18/h2-7,14H,1,8H2,(H,15,16)(H,17,18)/b7-2-
InChIKeyXWPZIFYUJRUQSC-UQCOIBPSSA-N
XLogP1.63
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]benzoic acid
CID 119165562
4-(benzamidomethyl)benzoic acid
CID 10879683
4-[[(2-aminoacetyl)amino]methyl]benzoic acid
CID 25270511
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915
(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 716975
4-[[(5-oxo-5-phenylpentanoyl)amino]methyl]benzoic acid
CID 108796178
(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 711811
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61198185
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
(Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid
CID 174787525

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid (CID 89222473) is 4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid is C=C(/C=C\C(=O)O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid?
The InChIKey is XWPZIFYUJRUQSC-UQCOIBPSSA-N. The full InChI is InChI=1S/C13H13NO4/c1-9(2-7-12(15)16)14-8-10-3-5-11(6-4-10)13(17)18/h2-7,14H,1,8H2,(H,15,16)(H,17,18)/b7-2-.
What are the key properties of 4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid?
4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 89222473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).