3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid

C23H26F3N5O5 — CID 21191427

IUPAC3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid
SMILESCC(C)COC(=O)NC(Cc1ccc(NC(=O)c2cc(/N=C/NN)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C23H26F3N5O5/c1-13(2)11-36-22(35)31-19(21(33)34)7-14-3-5-17(6-4-14)30-20(32)15-8-16(23(24,25)26)10-18(9-15)28-12-29-27/h3-6,8-10,12-13,19H,7,11,27H2,1-2H3,(H,28,29)(H,30,32)(H,31,35)(H,33,34)
InChIKeyKRRQTWUJZJLGSG-UHFFFAOYSA-N
MW509.49 g/mol
LogP3.46
Rot. Bonds10

About 3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid

3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid (PubChem CID 21191427) has the molecular formula C23H26F3N5O5 and a molecular weight of 509.49 g/mol. Its IUPAC name is 3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid
PubChem CID21191427
Molecular FormulaC23H26F3N5O5
Molecular Weight509.49 g/mol
Exact Mass509.19
IUPAC Name3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid
SMILESCC(C)COC(=O)NC(Cc1ccc(NC(=O)c2cc(/N=C/NN)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C23H26F3N5O5/c1-13(2)11-36-22(35)31-19(21(33)34)7-14-3-5-17(6-4-14)30-20(32)15-8-16(23(24,25)26)10-18(9-15)28-12-29-27/h3-6,8-10,12-13,19H,7,11,27H2,1-2H3,(H,28,29)(H,30,32)(H,31,35)(H,33,34)
InChIKeyKRRQTWUJZJLGSG-UHFFFAOYSA-N
XLogP3.46
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid (CID 21191427) is 3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid is CC(C)COC(=O)NC(Cc1ccc(NC(=O)c2cc(/N=C/NN)cc(C(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid?
The InChIKey is KRRQTWUJZJLGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O5/c1-13(2)11-36-22(35)31-19(21(33)34)7-14-3-5-17(6-4-14)30-20(32)15-8-16(23(24,25)26)10-18(9-15)28-12-29-27/h3-6,8-10,12-13,19H,7,11,27H2,1-2H3,(H,28,29)(H,30,32)(H,31,35)(H,33,34).
What are the key properties of 3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid?
3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid has a molecular weight of 509.49 g/mol, XLogP of 3.46, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid is sourced from PubChem (CID 21191427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).