methyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate

C23H27F2NO4 — CID 134130014

IUPACmethyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)Cc2cc(F)cc(F)c2)C(=O)OC)cc1
InChIInChI=1S/C23H27F2NO4/c1-4-5-15(2)14-30-20-8-6-17(7-9-20)22(23(28)29-3)26-21(27)12-16-10-18(24)13-19(25)11-16/h6-11,13,15,22H,4-5,12,14H2,1-3H3,(H,26,27)/t15?,22-/m1/s1
InChIKeyAMILKMGZKOWLBW-ZZAPORBBSA-N
MW419.47 g/mol
LogP4.35
Rot. Bonds10

About methyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate

methyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate (PubChem CID 134130014) has the molecular formula C23H27F2NO4 and a molecular weight of 419.47 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
PubChem CID134130014
Molecular FormulaC23H27F2NO4
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Namemethyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)Cc2cc(F)cc(F)c2)C(=O)OC)cc1
InChIInChI=1S/C23H27F2NO4/c1-4-5-15(2)14-30-20-8-6-17(7-9-20)22(23(28)29-3)26-21(27)12-16-10-18(24)13-19(25)11-16/h6-11,13,15,22H,4-5,12,14H2,1-3H3,(H,26,27)/t15?,22-/m1/s1
InChIKeyAMILKMGZKOWLBW-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

methyl (2R)-2-[[2-(3-fluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134130479
methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate
CID 134130370
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate
CID 10180421
methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(2-nitrophenyl)acetyl]amino]acetate
CID 134130744
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973
methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate
CID 134130445
2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 142643268
(1S)-1-[4-(2-methylpentoxy)phenyl]propan-1-ol
CID 55189541
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 22894860
methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 170640525
N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate
CID 169109476
[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid
CID 89116603

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
The IUPAC name of methyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate (CID 134130014) is methyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate.
What is the SMILES notation for methyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
The canonical SMILES for methyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate is CCCC(C)COc1ccc([C@@H](NC(=O)Cc2cc(F)cc(F)c2)C(=O)OC)cc1.
What is the InChIKey of methyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
The InChIKey is AMILKMGZKOWLBW-ZZAPORBBSA-N. The full InChI is InChI=1S/C23H27F2NO4/c1-4-5-15(2)14-30-20-8-6-17(7-9-20)22(23(28)29-3)26-21(27)12-16-10-18(24)13-19(25)11-16/h6-11,13,15,22H,4-5,12,14H2,1-3H3,(H,26,27)/t15?,22-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
methyl (2R)-2-[[2-(3,5-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-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate is sourced from PubChem (CID 134130014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).