4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate

C15H23F5N2O4 — CID 91730557

IUPAC4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate
SMILESCC(C)CCCOC(=O)CN(C)C(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H23F5N2O4/c1-10(2)6-5-7-26-12(24)9-21(3)11(23)8-22(4)13(25)14(16,17)15(18,19)20/h10H,5-9H2,1-4H3
InChIKeyOYQOFOOFOYUHCX-UHFFFAOYSA-N
MW390.35 g/mol
LogP2.08
Rot. Bonds9

About 4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate

4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate (PubChem CID 91730557) has the molecular formula C15H23F5N2O4 and a molecular weight of 390.35 g/mol. Its IUPAC name is 4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Name4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate
PubChem CID91730557
Molecular FormulaC15H23F5N2O4
Molecular Weight390.35 g/mol
Exact Mass390.16
IUPAC Name4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate
SMILESCC(C)CCCOC(=O)CN(C)C(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H23F5N2O4/c1-10(2)6-5-7-26-12(24)9-21(3)11(23)8-22(4)13(25)14(16,17)15(18,19)20/h10H,5-9H2,1-4H3
InChIKeyOYQOFOOFOYUHCX-UHFFFAOYSA-N
XLogP2.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Sarcosine, n-pentafluoropropionyl-, isohexyl ester
CID 91730486
Sarcosine, n-heptafluorobutyryl-, isohexyl ester
CID 91737550
l-Isoleucyl-l-isoleucine, N,N'-dimethyl-N-methoxycarbonyl-, 2,2,2-trifluoroethyl ester
CID 91723009
Sarcosylsarcosine, n-pentafluoropropionyl-, propyl ester
CID 91730553
Sarcosylsarcosine, n-pentafluoropropionyl-, isobutyl ester
CID 91730554
Sarcosylsarcosine, n-pentafluoropropionyl-, butyl ester
CID 91730555
Sarcosylsarcosine, n-pentafluoropropionyl-, ethyl ester
CID 91730556
Sarcosylsarcosine, n-heptafluorobutyryl-, butyl ester
CID 91737575
Sarcosylsarcosine, n-heptafluorobutyryl-, propyl ester
CID 91737576
Sarcosylsarcosine, n-pentadecafluorooctanoyl-, isohexyl ester
CID 91745367
Sarcosylsarcosine, N-ethoxycarbonyl-, isohexyl ester
CID 91709610
Sarcosylsarcosine, n-propoxycarbonyl-, isohexyl ester
CID 91714231

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate?
The IUPAC name of 4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate (CID 91730557) is 4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate.
What is the SMILES notation for 4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate?
The canonical SMILES for 4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate is CC(C)CCCOC(=O)CN(C)C(=O)CN(C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate?
The InChIKey is OYQOFOOFOYUHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F5N2O4/c1-10(2)6-5-7-26-12(24)9-21(3)11(23)8-22(4)13(25)14(16,17)15(18,19)20/h10H,5-9H2,1-4H3.
What are the key properties of 4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate?
4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate has a molecular weight of 390.35 g/mol, XLogP of 2.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 91730557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).