methyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate

C23H27F2NO4 — CID 134130754

IUPACmethyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)Cc2c(F)cccc2F)C(=O)OC)cc1
InChIInChI=1S/C23H27F2NO4/c1-4-6-15(2)14-30-17-11-9-16(10-12-17)22(23(28)29-3)26-21(27)13-18-19(24)7-5-8-20(18)25/h5,7-12,15,22H,4,6,13-14H2,1-3H3,(H,26,27)/t15?,22-/m1/s1
InChIKeyWBTMHPKTYNZLOG-ZZAPORBBSA-N
MW419.47 g/mol
LogP4.35
Rot. Bonds10

About methyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate

methyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate (PubChem CID 134130754) has the molecular formula C23H27F2NO4 and a molecular weight of 419.47 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
PubChem CID134130754
Molecular FormulaC23H27F2NO4
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Namemethyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)Cc2c(F)cccc2F)C(=O)OC)cc1
InChIInChI=1S/C23H27F2NO4/c1-4-6-15(2)14-30-17-11-9-16(10-12-17)22(23(28)29-3)26-21(27)13-18-19(24)7-5-8-20(18)25/h5,7-12,15,22H,4,6,13-14H2,1-3H3,(H,26,27)/t15?,22-/m1/s1
InChIKeyWBTMHPKTYNZLOG-ZZAPORBBSA-N
XLogP4.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
The IUPAC name of methyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate (CID 134130754) is methyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate.
What is the SMILES notation for methyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
The canonical SMILES for methyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate is CCCC(C)COc1ccc([C@@H](NC(=O)Cc2c(F)cccc2F)C(=O)OC)cc1.
What is the InChIKey of methyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
The InChIKey is WBTMHPKTYNZLOG-ZZAPORBBSA-N. The full InChI is InChI=1S/C23H27F2NO4/c1-4-6-15(2)14-30-17-11-9-16(10-12-17)22(23(28)29-3)26-21(27)13-18-19(24)7-5-8-20(18)25/h5,7-12,15,22H,4,6,13-14H2,1-3H3,(H,26,27)/t15?,22-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
methyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate has a molecular weight of 419.47 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate is sourced from PubChem (CID 134130754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).