2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate

C18H31F3N2O5 — CID 91723009

IUPAC2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate
SMILESCCC(C)C(C(=O)N(C)C(C(=O)OCC(F)(F)F)C(C)CC)N(C)C(=O)OC
InChIInChI=1S/C18H31F3N2O5/c1-8-11(3)13(23(6)17(26)27-7)15(24)22(5)14(12(4)9-2)16(25)28-10-18(19,20)21/h11-14H,8-10H2,1-7H3
InChIKeyXGMXFRYTQLZRAN-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.08
Rot. Bonds9

About 2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate

2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate (PubChem CID 91723009) has the molecular formula C18H31F3N2O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate
PubChem CID91723009
Molecular FormulaC18H31F3N2O5
Molecular Weight412.45 g/mol
Exact Mass412.22
IUPAC Name2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate
SMILESCCC(C)C(C(=O)N(C)C(C(=O)OCC(F)(F)F)C(C)CC)N(C)C(=O)OC
InChIInChI=1S/C18H31F3N2O5/c1-8-11(3)13(23(6)17(26)27-7)15(24)22(5)14(12(4)9-2)16(25)28-10-18(19,20)21/h11-14H,8-10H2,1-7H3
InChIKeyXGMXFRYTQLZRAN-UHFFFAOYSA-N
XLogP3.08
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate (CID 91723009) is 2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate is CCC(C)C(C(=O)N(C)C(C(=O)OCC(F)(F)F)C(C)CC)N(C)C(=O)OC.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate?
The InChIKey is XGMXFRYTQLZRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N2O5/c1-8-11(3)13(23(6)17(26)27-7)15(24)22(5)14(12(4)9-2)16(25)28-10-18(19,20)21/h11-14H,8-10H2,1-7H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate?
2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate has a molecular weight of 412.45 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[[2-[methoxycarbonyl(methyl)amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoate is sourced from PubChem (CID 91723009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).