methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate

C22H20F2N2O4S — CID 22894867

IUPACmethyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate
SMILESCOC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1csc2ccccc12
InChIInChI=1S/C22H20F2N2O4S/c1-12(25-19(27)9-13-7-14(23)10-15(24)8-13)21(28)26-20(22(29)30-2)17-11-31-18-6-4-3-5-16(17)18/h3-8,10-12,20H,9H2,1-2H3,(H,25,27)(H,26,28)/t12-,20?/m0/s1
InChIKeyNTEHILKKXMDOJI-SVZXGPMESA-N
MW446.48 g/mol
LogP3.26
Rot. Bonds7

About methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate

methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate (PubChem CID 22894867) has the molecular formula C22H20F2N2O4S and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate
PubChem CID22894867
Molecular FormulaC22H20F2N2O4S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Namemethyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate
SMILESCOC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1csc2ccccc12
InChIInChI=1S/C22H20F2N2O4S/c1-12(25-19(27)9-13-7-14(23)10-15(24)8-13)21(28)26-20(22(29)30-2)17-11-31-18-6-4-3-5-16(17)18/h3-8,10-12,20H,9H2,1-2H3,(H,25,27)(H,26,28)/t12-,20?/m0/s1
InChIKeyNTEHILKKXMDOJI-SVZXGPMESA-N
XLogP3.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 22894963
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate
CID 10180421
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 22894860
2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 142643268
ethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate
CID 70094069
methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
CID 62699634
tert-butyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-2-phenylacetate
CID 2956
benzyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 10162841
benzyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22492201
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]propanamide
CID 85063983
methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22491961

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate?
The IUPAC name of methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate (CID 22894867) is methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate?
The canonical SMILES for methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate is COC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1csc2ccccc12.
What is the InChIKey of methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate?
The InChIKey is NTEHILKKXMDOJI-SVZXGPMESA-N. The full InChI is InChI=1S/C22H20F2N2O4S/c1-12(25-19(27)9-13-7-14(23)10-15(24)8-13)21(28)26-20(22(29)30-2)17-11-31-18-6-4-3-5-16(17)18/h3-8,10-12,20H,9H2,1-2H3,(H,25,27)(H,26,28)/t12-,20?/m0/s1.
What are the key properties of methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate?
methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate has a molecular weight of 446.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 22894867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).