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

C24H28F3N5O4 — CID 67583331

IUPAC2-[amino(3,3-dimethylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid
SMILESCC(C)(C)CC(=O)N(N)C(Cc1ccccc1C(=O)c1cc(/N=C/NN)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C24H28F3N5O4/c1-23(2,3)12-20(33)32(29)19(22(35)36)10-14-6-4-5-7-18(14)21(34)15-8-16(24(25,26)27)11-17(9-15)30-13-31-28/h4-9,11,13,19H,10,12,28-29H2,1-3H3,(H,30,31)(H,35,36)
InChIKeyPMZHBFHYEYIGCG-UHFFFAOYSA-N
MW507.51 g/mol
LogP3.19
Rot. Bonds9

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

2-[amino(3,3-dimethylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid (PubChem CID 67583331) has the molecular formula C24H28F3N5O4 and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-[amino(3,3-dimethylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[amino(3,3-dimethylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid
PubChem CID67583331
Molecular FormulaC24H28F3N5O4
Molecular Weight507.51 g/mol
Exact Mass507.21
IUPAC Name2-[amino(3,3-dimethylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid
SMILESCC(C)(C)CC(=O)N(N)C(Cc1ccccc1C(=O)c1cc(/N=C/NN)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C24H28F3N5O4/c1-23(2,3)12-20(33)32(29)19(22(35)36)10-14-6-4-5-7-18(14)21(34)15-8-16(24(25,26)27)11-17(9-15)30-13-31-28/h4-9,11,13,19H,10,12,28-29H2,1-3H3,(H,30,31)(H,35,36)
InChIKeyPMZHBFHYEYIGCG-UHFFFAOYSA-N
XLogP3.19
TPSA151.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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(3,3-dimethylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid?
The IUPAC name of 2-[amino(3,3-dimethylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid (CID 67583331) is 2-[amino(3,3-dimethylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[amino(3,3-dimethylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid?
The canonical SMILES for 2-[amino(3,3-dimethylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid is CC(C)(C)CC(=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(3,3-dimethylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid?
The InChIKey is PMZHBFHYEYIGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O4/c1-23(2,3)12-20(33)32(29)19(22(35)36)10-14-6-4-5-7-18(14)21(34)15-8-16(24(25,26)27)11-17(9-15)30-13-31-28/h4-9,11,13,19H,10,12,28-29H2,1-3H3,(H,30,31)(H,35,36).
What are the key properties of 2-[amino(3,3-dimethylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid?
2-[amino(3,3-dimethylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid has a molecular weight of 507.51 g/mol, XLogP of 3.19, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(3,3-dimethylbutanoyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid is sourced from PubChem (CID 67583331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).