methyl 2-[3-[2,2-difluoroethyl-[2-(triazol-2-yl)benzoyl]amino]propanoylamino]-3-oxobutanoate

C19H21F2N5O5 — CID 121315695

IUPACmethyl 2-[3-[2,2-difluoroethyl-[2-(triazol-2-yl)benzoyl]amino]propanoylamino]-3-oxobutanoate
SMILESCOC(=O)C(NC(=O)CCN(CC(F)F)C(=O)c1ccccc1-n1nccn1)C(C)=O
InChIInChI=1S/C19H21F2N5O5/c1-12(27)17(19(30)31-2)24-16(28)7-10-25(11-15(20)21)18(29)13-5-3-4-6-14(13)26-22-8-9-23-26/h3-6,8-9,15,17H,7,10-11H2,1-2H3,(H,24,28)
InChIKeyPCTYSOAVNWMYAD-UHFFFAOYSA-N
MW437.40 g/mol
LogP0.61
Rot. Bonds10

About methyl 2-[3-[2,2-difluoroethyl-[2-(triazol-2-yl)benzoyl]amino]propanoylamino]-3-oxobutanoate

methyl 2-[3-[2,2-difluoroethyl-[2-(triazol-2-yl)benzoyl]amino]propanoylamino]-3-oxobutanoate (PubChem CID 121315695) has the molecular formula C19H21F2N5O5 and a molecular weight of 437.40 g/mol. Its IUPAC name is methyl 2-[3-[2,2-difluoroethyl-[2-(triazol-2-yl)benzoyl]amino]propanoylamino]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[2,2-difluoroethyl-[2-(triazol-2-yl)benzoyl]amino]propanoylamino]-3-oxobutanoate
PubChem CID121315695
Molecular FormulaC19H21F2N5O5
Molecular Weight437.40 g/mol
Exact Mass437.15
IUPAC Namemethyl 2-[3-[2,2-difluoroethyl-[2-(triazol-2-yl)benzoyl]amino]propanoylamino]-3-oxobutanoate
SMILESCOC(=O)C(NC(=O)CCN(CC(F)F)C(=O)c1ccccc1-n1nccn1)C(C)=O
InChIInChI=1S/C19H21F2N5O5/c1-12(27)17(19(30)31-2)24-16(28)7-10-25(11-15(20)21)18(29)13-5-3-4-6-14(13)26-22-8-9-23-26/h3-6,8-9,15,17H,7,10-11H2,1-2H3,(H,24,28)
InChIKeyPCTYSOAVNWMYAD-UHFFFAOYSA-N
XLogP0.61
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2,2-difluoroethyl-[2-(triazol-2-yl)benzoyl]amino]propanoylamino]-3-oxobutanoate?
The IUPAC name of methyl 2-[3-[2,2-difluoroethyl-[2-(triazol-2-yl)benzoyl]amino]propanoylamino]-3-oxobutanoate (CID 121315695) is methyl 2-[3-[2,2-difluoroethyl-[2-(triazol-2-yl)benzoyl]amino]propanoylamino]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[3-[2,2-difluoroethyl-[2-(triazol-2-yl)benzoyl]amino]propanoylamino]-3-oxobutanoate?
The canonical SMILES for methyl 2-[3-[2,2-difluoroethyl-[2-(triazol-2-yl)benzoyl]amino]propanoylamino]-3-oxobutanoate is COC(=O)C(NC(=O)CCN(CC(F)F)C(=O)c1ccccc1-n1nccn1)C(C)=O.
What is the InChIKey of methyl 2-[3-[2,2-difluoroethyl-[2-(triazol-2-yl)benzoyl]amino]propanoylamino]-3-oxobutanoate?
The InChIKey is PCTYSOAVNWMYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O5/c1-12(27)17(19(30)31-2)24-16(28)7-10-25(11-15(20)21)18(29)13-5-3-4-6-14(13)26-22-8-9-23-26/h3-6,8-9,15,17H,7,10-11H2,1-2H3,(H,24,28).
What are the key properties of methyl 2-[3-[2,2-difluoroethyl-[2-(triazol-2-yl)benzoyl]amino]propanoylamino]-3-oxobutanoate?
methyl 2-[3-[2,2-difluoroethyl-[2-(triazol-2-yl)benzoyl]amino]propanoylamino]-3-oxobutanoate has a molecular weight of 437.40 g/mol, XLogP of 0.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2,2-difluoroethyl-[2-(triazol-2-yl)benzoyl]amino]propanoylamino]-3-oxobutanoate is sourced from PubChem (CID 121315695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).