2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid

C18H20N4O3 — CID 67662567

IUPAC2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid
SMILESNN=Cc1ccc(CC(N)C(N)(C(=O)O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20N4O3/c19-15(10-12-6-8-13(9-7-12)11-22-21)18(20,17(24)25)16(23)14-4-2-1-3-5-14/h1-9,11,15H,10,19-21H2,(H,24,25)
InChIKeyIIRYRDMKJCIWEO-UHFFFAOYSA-N
MW340.38 g/mol
LogP0.51
Rot. Bonds7

About 2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid

2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid (PubChem CID 67662567) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid.

Molecular Properties

Compound Name2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid
PubChem CID67662567
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid
SMILESNN=Cc1ccc(CC(N)C(N)(C(=O)O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20N4O3/c19-15(10-12-6-8-13(9-7-12)11-22-21)18(20,17(24)25)16(23)14-4-2-1-3-5-14/h1-9,11,15H,10,19-21H2,(H,24,25)
InChIKeyIIRYRDMKJCIWEO-UHFFFAOYSA-N
XLogP0.51
TPSA144.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzylidenehydrazine;oxalic acid
CID 162079614
2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid
CID 67569203
(2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid
CID 58271861
2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid
CID 173329484
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 87951279
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70004063
2-amino-2-benzoyl-3-hydroxybutanoic acid;bicyclo[4.1.0]hepta-1,3,5-triene
CID 70580752
4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N-phenyl-N-propan-2-ylbenzamide
CID 67908932
4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 172763814
(2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174455746
methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid
CID 67644480

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid?
The IUPAC name of 2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid (CID 67662567) is 2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid.
What is the SMILES notation for 2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid?
The canonical SMILES for 2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid is NN=Cc1ccc(CC(N)C(N)(C(=O)O)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid?
The InChIKey is IIRYRDMKJCIWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c19-15(10-12-6-8-13(9-7-12)11-22-21)18(20,17(24)25)16(23)14-4-2-1-3-5-14/h1-9,11,15H,10,19-21H2,(H,24,25).
What are the key properties of 2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid?
2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid has a molecular weight of 340.38 g/mol, XLogP of 0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid is sourced from PubChem (CID 67662567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).