3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid

C18H20N4O3 — CID 70070952

IUPAC3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid
SMILESNN/C=N/c1cccc(C(=O)CNc2ccccc2CCC(=O)O)c1
InChIInChI=1S/C18H20N4O3/c19-22-12-21-15-6-3-5-14(10-15)17(23)11-20-16-7-2-1-4-13(16)8-9-18(24)25/h1-7,10,12,20H,8-9,11,19H2,(H,21,22)(H,24,25)
InChIKeyLWUCZQCSQNLUCQ-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.12
Rot. Bonds9

About 3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid

3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid (PubChem CID 70070952) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid
PubChem CID70070952
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid
SMILESNN/C=N/c1cccc(C(=O)CNc2ccccc2CCC(=O)O)c1
InChIInChI=1S/C18H20N4O3/c19-22-12-21-15-6-3-5-14(10-15)17(23)11-20-16-7-2-1-4-13(16)8-9-18(24)25/h1-7,10,12,20H,8-9,11,19H2,(H,21,22)(H,24,25)
InChIKeyLWUCZQCSQNLUCQ-UHFFFAOYSA-N
XLogP2.12
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70059567
3-[3-amino-4-[3-(hydrazinylmethylideneamino)benzoyl]-2-methoxyphenyl]propanoic acid
CID 67584394
3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid
CID 67617396
3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid
CID 70062293
2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 21191418
ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 70082226
(2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid
CID 70071027
ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid
CID 173309447
3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid
CID 70112774
3-[2-(5-aminopentanoylamino)phenyl]propanoic acid
CID 107273556
2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22608375

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid (CID 70070952) is 3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid is NN/C=N/c1cccc(C(=O)CNc2ccccc2CCC(=O)O)c1.
What is the InChIKey of 3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid?
The InChIKey is LWUCZQCSQNLUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c19-22-12-21-15-6-3-5-14(10-15)17(23)11-20-16-7-2-1-4-13(16)8-9-18(24)25/h1-7,10,12,20H,8-9,11,19H2,(H,21,22)(H,24,25).
What are the key properties of 3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid?
3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid has a molecular weight of 340.38 g/mol, XLogP of 2.12, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[3-(hydrazinylmethylideneamino)phenyl]-2-oxoethyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 70070952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).