methyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate

C17H22F2N2O4 — CID 51192748

IUPACmethyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C17H22F2N2O4/c1-10(2)8-14(17(24)25-3)21-15(22)6-7-20-16(23)12-5-4-11(18)9-13(12)19/h4-5,9-10,14H,6-8H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyHZOFLABUZKHRGU-UHFFFAOYSA-N
MW356.37 g/mol
LogP1.79
Rot. Bonds8

About methyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate

methyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate (PubChem CID 51192748) has the molecular formula C17H22F2N2O4 and a molecular weight of 356.37 g/mol. Its IUPAC name is methyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate
PubChem CID51192748
Molecular FormulaC17H22F2N2O4
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Namemethyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C17H22F2N2O4/c1-10(2)8-14(17(24)25-3)21-15(22)6-7-20-16(23)12-5-4-11(18)9-13(12)19/h4-5,9-10,14H,6-8H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyHZOFLABUZKHRGU-UHFFFAOYSA-N
XLogP1.79
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate (CID 51192748) is methyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(F)cc1F.
What is the InChIKey of methyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate?
The InChIKey is HZOFLABUZKHRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O4/c1-10(2)8-14(17(24)25-3)21-15(22)6-7-20-16(23)12-5-4-11(18)9-13(12)19/h4-5,9-10,14H,6-8H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of methyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate?
methyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate has a molecular weight of 356.37 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-4-methylpentanoate is sourced from PubChem (CID 51192748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).