methyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H23F7N2O6 — CID 134962106

IUPACmethyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(C)=O)c(OC(F)(C(F)(F)F)C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H23F7N2O6/c1-10(30)28-12-7-6-11(8-13(15(31)33-5)29-16(32)35-17(2,3)4)9-14(12)34-18(21,19(22,23)24)20(25,26)27/h6-7,9,13H,8H2,1-5H3,(H,28,30)(H,29,32)/t13-/m0/s1
InChIKeyHNFYHBFVBXZNGY-ZDUSSCGKSA-N
MW520.40 g/mol
LogP4.42
Rot. Bonds7

About methyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 134962106) has the molecular formula C20H23F7N2O6 and a molecular weight of 520.40 g/mol. Its IUPAC name is methyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID134962106
Molecular FormulaC20H23F7N2O6
Molecular Weight520.40 g/mol
Exact Mass520.14
IUPAC Namemethyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(C)=O)c(OC(F)(C(F)(F)F)C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H23F7N2O6/c1-10(30)28-12-7-6-11(8-13(15(31)33-5)29-16(32)35-17(2,3)4)9-14(12)34-18(21,19(22,23)24)20(25,26)27/h6-7,9,13H,8H2,1-5H3,(H,28,30)(H,29,32)/t13-/m0/s1
InChIKeyHNFYHBFVBXZNGY-ZDUSSCGKSA-N
XLogP4.42
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.40
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

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CID 44444178
Boc-L-Lys-MCA
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[(13R,16E)-22-methoxy-16-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),10,16,20(24),21-pentaen-13-yl] (2R)-2-acetamidopropanoate
CID 70681190
Batcp
CID 11249040
ethyl (2S)-2-acetamido-3-[4-[3-oxo-3-[2-(trifluoromethyl)anilino]propoxy]phenyl]propanoate
CID 44426846
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CID 134130926
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13-[2-(3-Carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid
CID 18795646
methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]-2-methoxyanilino)acetate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 134962106) is methyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(NC(C)=O)c(OC(F)(C(F)(F)F)C(F)(F)F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is HNFYHBFVBXZNGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23F7N2O6/c1-10(30)28-12-7-6-11(8-13(15(31)33-5)29-16(32)35-17(2,3)4)9-14(12)34-18(21,19(22,23)24)20(25,26)27/h6-7,9,13H,8H2,1-5H3,(H,28,30)(H,29,32)/t13-/m0/s1.
What are the key properties of methyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 520.40 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-acetamido-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 134962106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).