2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid

C18H17F3N4O4 — CID 85065873

IUPAC2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESNC(N)=NC(=O)c1ccc(Oc2ccc(CC(N)C(=O)O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O4/c19-18(20,21)12-8-10(15(26)25-17(23)24)3-6-14(12)29-11-4-1-9(2-5-11)7-13(22)16(27)28/h1-6,8,13H,7,22H2,(H,27,28)(H4,23,24,25,26)
InChIKeyBYAYSHQTKWHKIO-UHFFFAOYSA-N
MW410.35 g/mol
LogP1.87
Rot. Bonds6

About 2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid

2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid (PubChem CID 85065873) has the molecular formula C18H17F3N4O4 and a molecular weight of 410.35 g/mol. Its IUPAC name is 2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid
PubChem CID85065873
Molecular FormulaC18H17F3N4O4
Molecular Weight410.35 g/mol
Exact Mass410.12
IUPAC Name2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESNC(N)=NC(=O)c1ccc(Oc2ccc(CC(N)C(=O)O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O4/c19-18(20,21)12-8-10(15(26)25-17(23)24)3-6-14(12)29-11-4-1-9(2-5-11)7-13(22)16(27)28/h1-6,8,13H,7,22H2,(H,27,28)(H4,23,24,25,26)
InChIKeyBYAYSHQTKWHKIO-UHFFFAOYSA-N
XLogP1.87
TPSA154.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 23302063
4-[4-(2-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 57072021
N-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide
CID 18788853
3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide
CID 22078551
2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid
CID 4631018
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate
CID 139980831
2-amino-3-[4-(3-fluorophenoxy)phenyl]propanoic acid
CID 146445500
2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 67014816
(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid
CID 87630315
[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamic acid
CID 66789606
(2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoic acid
CID 67894139

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid (CID 85065873) is 2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid is NC(N)=NC(=O)c1ccc(Oc2ccc(CC(N)C(=O)O)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The InChIKey is BYAYSHQTKWHKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O4/c19-18(20,21)12-8-10(15(26)25-17(23)24)3-6-14(12)29-11-4-1-9(2-5-11)7-13(22)16(27)28/h1-6,8,13H,7,22H2,(H,27,28)(H4,23,24,25,26).
What are the key properties of 2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid has a molecular weight of 410.35 g/mol, XLogP of 1.87, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 85065873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).