3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid

C18H20N4O4 — CID 67584394

IUPAC3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid
SMILESCOc1c(CCC(=O)O)ccc(C(=O)c2cccc(/N=C/NN)c2)c1N
InChIInChI=1S/C18H20N4O4/c1-26-18-11(6-8-15(23)24)5-7-14(16(18)19)17(25)12-3-2-4-13(9-12)21-10-22-20/h2-5,7,9-10H,6,8,19-20H2,1H3,(H,21,22)(H,23,24)
InChIKeyLBQJARRGGPFDOK-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.65
Rot. Bonds8

About 3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid

3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid (PubChem CID 67584394) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid
PubChem CID67584394
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid
SMILESCOc1c(CCC(=O)O)ccc(C(=O)c2cccc(/N=C/NN)c2)c1N
InChIInChI=1S/C18H20N4O4/c1-26-18-11(6-8-15(23)24)5-7-14(16(18)19)17(25)12-3-2-4-13(9-12)21-10-22-20/h2-5,7,9-10H,6,8,19-20H2,1H3,(H,21,22)(H,23,24)
InChIKeyLBQJARRGGPFDOK-UHFFFAOYSA-N
XLogP1.65
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid
CID 70062293
3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid
CID 70070952
3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid
CID 67617396
3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70059567
3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 166125565
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 70071196
3-(1-methoxynaphthalen-2-yl)-1-phenylpropan-1-one
CID 14472243
(2S)-2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70071604
3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid
CID 96598099
ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
(2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid
CID 70071027
ethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate
CID 19076737

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid (CID 67584394) is 3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid is COc1c(CCC(=O)O)ccc(C(=O)c2cccc(/N=C/NN)c2)c1N.
What is the InChIKey of 3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid?
The InChIKey is LBQJARRGGPFDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-26-18-11(6-8-15(23)24)5-7-14(16(18)19)17(25)12-3-2-4-13(9-12)21-10-22-20/h2-5,7,9-10H,6,8,19-20H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid?
3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid has a molecular weight of 356.38 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 67584394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).