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

C23H26F3N5O5 — CID 67584341

IUPAC2-[amino(2-methylpropoxycarbonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid
SMILESCC(C)COC(=O)N(N)C(Cc1ccccc1C(=O)c1cc(/N=C/NN)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C23H26F3N5O5/c1-13(2)11-36-22(35)31(28)19(21(33)34)9-14-5-3-4-6-18(14)20(32)15-7-16(23(24,25)26)10-17(8-15)29-12-30-27/h3-8,10,12-13,19H,9,11,27-28H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyGZVGPQGZXLKXNO-UHFFFAOYSA-N
MW509.49 g/mol
LogP3.02
Rot. Bonds10

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

2-[amino(2-methylpropoxycarbonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid (PubChem CID 67584341) has the molecular formula C23H26F3N5O5 and a molecular weight of 509.49 g/mol. Its IUPAC name is 2-[amino(2-methylpropoxycarbonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[amino(2-methylpropoxycarbonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid
PubChem CID67584341
Molecular FormulaC23H26F3N5O5
Molecular Weight509.49 g/mol
Exact Mass509.19
IUPAC Name2-[amino(2-methylpropoxycarbonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid
SMILESCC(C)COC(=O)N(N)C(Cc1ccccc1C(=O)c1cc(/N=C/NN)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C23H26F3N5O5/c1-13(2)11-36-22(35)31(28)19(21(33)34)9-14-5-3-4-6-18(14)20(32)15-7-16(23(24,25)26)10-17(8-15)29-12-30-27/h3-8,10,12-13,19H,9,11,27-28H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyGZVGPQGZXLKXNO-UHFFFAOYSA-N
XLogP3.02
TPSA160.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[amino(2-methylpropoxycarbonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid?
The IUPAC name of 2-[amino(2-methylpropoxycarbonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid (CID 67584341) is 2-[amino(2-methylpropoxycarbonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[amino(2-methylpropoxycarbonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid?
The canonical SMILES for 2-[amino(2-methylpropoxycarbonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid is CC(C)COC(=O)N(N)C(Cc1ccccc1C(=O)c1cc(/N=C/NN)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[amino(2-methylpropoxycarbonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid?
The InChIKey is GZVGPQGZXLKXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O5/c1-13(2)11-36-22(35)31(28)19(21(33)34)9-14-5-3-4-6-18(14)20(32)15-7-16(23(24,25)26)10-17(8-15)29-12-30-27/h3-8,10,12-13,19H,9,11,27-28H2,1-2H3,(H,29,30)(H,33,34).
What are the key properties of 2-[amino(2-methylpropoxycarbonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid?
2-[amino(2-methylpropoxycarbonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid has a molecular weight of 509.49 g/mol, XLogP of 3.02, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(2-methylpropoxycarbonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid is sourced from PubChem (CID 67584341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).