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

C24H23N5O4 — CID 21191418

IUPAC2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
SMILESNN/C=N/c1cccc(C(=O)Nc2ccc(CC(NC(=O)c3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C24H23N5O4/c25-27-15-26-20-8-4-7-18(14-20)23(31)28-19-11-9-16(10-12-19)13-21(24(32)33)29-22(30)17-5-2-1-3-6-17/h1-12,14-15,21H,13,25H2,(H,26,27)(H,28,31)(H,29,30)(H,32,33)
InChIKeyCPXOGTPDBTUNRM-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.49
Rot. Bonds9

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

2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid (PubChem CID 21191418) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
PubChem CID21191418
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
SMILESNN/C=N/c1cccc(C(=O)Nc2ccc(CC(NC(=O)c3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C24H23N5O4/c25-27-15-26-20-8-4-7-18(14-20)23(31)28-19-11-9-16(10-12-19)13-21(24(32)33)29-22(30)17-5-2-1-3-6-17/h1-12,14-15,21H,13,25H2,(H,26,27)(H,28,31)(H,29,30)(H,32,33)
InChIKeyCPXOGTPDBTUNRM-UHFFFAOYSA-N
XLogP2.49
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.49
H-Bond Donors ≤ 55
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'}

Analyze 2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70071604
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 70071196
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70073147
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid
CID 70116249
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid
CID 70071906
2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 21191442
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid
CID 70096435
2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22608375
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
(2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid
CID 70098725
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid (CID 21191418) is 2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid is NN/C=N/c1cccc(C(=O)Nc2ccc(CC(NC(=O)c3ccccc3)C(=O)O)cc2)c1.
What is the InChIKey of 2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The InChIKey is CPXOGTPDBTUNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c25-27-15-26-20-8-4-7-18(14-20)23(31)28-19-11-9-16(10-12-19)13-21(24(32)33)29-22(30)17-5-2-1-3-6-17/h1-12,14-15,21H,13,25H2,(H,26,27)(H,28,31)(H,29,30)(H,32,33).
What are the key properties of 2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid?
2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid has a molecular weight of 445.48 g/mol, XLogP of 2.49, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 21191418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).