methyl (2R)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate

C23H27F2NO4 — CID 134130904

IUPACmethyl (2R)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)Cc2cccc(F)c2F)C(=O)OC)cc1
InChIInChI=1S/C23H27F2NO4/c1-4-6-15(2)14-30-18-11-9-16(10-12-18)22(23(28)29-3)26-20(27)13-17-7-5-8-19(24)21(17)25/h5,7-12,15,22H,4,6,13-14H2,1-3H3,(H,26,27)/t15?,22-/m1/s1
InChIKeyIMODPFWOYAJROC-ZZAPORBBSA-N
MW419.47 g/mol
LogP4.35
Rot. Bonds10

About methyl (2R)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate

methyl (2R)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate (PubChem CID 134130904) has the molecular formula C23H27F2NO4 and a molecular weight of 419.47 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
PubChem CID134130904
Molecular FormulaC23H27F2NO4
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Namemethyl (2R)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)Cc2cccc(F)c2F)C(=O)OC)cc1
InChIInChI=1S/C23H27F2NO4/c1-4-6-15(2)14-30-18-11-9-16(10-12-18)22(23(28)29-3)26-20(27)13-17-7-5-8-19(24)21(17)25/h5,7-12,15,22H,4,6,13-14H2,1-3H3,(H,26,27)/t15?,22-/m1/s1
InChIKeyIMODPFWOYAJROC-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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Related Compounds

CID 131682
CID 131682
CID 11526696
CID 11526696
CID 5745207
CID 5745207
CID 16046068
CID 16046068
CID 42262
CID 42262
CID 16046067
CID 16046067
CID 2877039
CID 2877039
CID 5487407
CID 5487407
CID 23648304
CID 23648304
CID 50919282
CID 50919282
CID 90896292
CID 90896292
CID 134179072
CID 134179072

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
The IUPAC name of methyl (2R)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate (CID 134130904) is methyl (2R)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate.
What is the SMILES notation for methyl (2R)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
The canonical SMILES for methyl (2R)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate is CCCC(C)COc1ccc([C@@H](NC(=O)Cc2cccc(F)c2F)C(=O)OC)cc1.
What is the InChIKey of methyl (2R)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
The InChIKey is IMODPFWOYAJROC-ZZAPORBBSA-N. The full InChI is InChI=1S/C23H27F2NO4/c1-4-6-15(2)14-30-18-11-9-16(10-12-18)22(23(28)29-3)26-20(27)13-17-7-5-8-19(24)21(17)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-(2,3-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
methyl (2R)-2-[[2-(2,3-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-(2,3-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate is sourced from PubChem (CID 134130904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).