2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid

C21H23F3N4O3 — CID 67616960

IUPAC2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid
SMILESCCC(c1ccccc1C(=O)c1cc(/N=C/NN)cc(C(F)(F)F)c1)C(C)(N)C(=O)O
InChIInChI=1S/C21H23F3N4O3/c1-3-17(20(2,25)19(30)31)15-6-4-5-7-16(15)18(29)12-8-13(21(22,23)24)10-14(9-12)27-11-28-26/h4-11,17H,3,25-26H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyPZZNYRCDOMEMJD-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.36
Rot. Bonds8

About 2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid

2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid (PubChem CID 67616960) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid
PubChem CID67616960
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid
SMILESCCC(c1ccccc1C(=O)c1cc(/N=C/NN)cc(C(F)(F)F)c1)C(C)(N)C(=O)O
InChIInChI=1S/C21H23F3N4O3/c1-3-17(20(2,25)19(30)31)15-6-4-5-7-16(15)18(29)12-8-13(21(22,23)24)10-14(9-12)27-11-28-26/h4-11,17H,3,25-26H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyPZZNYRCDOMEMJD-UHFFFAOYSA-N
XLogP3.36
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.36
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'}

Analyze 2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid?
The IUPAC name of 2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid (CID 67616960) is 2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid.
What is the SMILES notation for 2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid?
The canonical SMILES for 2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid is CCC(c1ccccc1C(=O)c1cc(/N=C/NN)cc(C(F)(F)F)c1)C(C)(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid?
The InChIKey is PZZNYRCDOMEMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-3-17(20(2,25)19(30)31)15-6-4-5-7-16(15)18(29)12-8-13(21(22,23)24)10-14(9-12)27-11-28-26/h4-11,17H,3,25-26H2,1-2H3,(H,27,28)(H,30,31).
What are the key properties of 2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid?
2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid has a molecular weight of 436.43 g/mol, XLogP of 3.36, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 67616960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).