methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate

C21H19F5N2O4 — CID 22894860

IUPACmethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F5N2O4/c1-11(27-17(29)8-12-6-15(22)10-16(23)7-12)19(30)28-18(20(31)32-2)13-4-3-5-14(9-13)21(24,25)26/h3-7,9-11,18H,8H2,1-2H3,(H,27,29)(H,28,30)/t11-,18?/m0/s1
InChIKeyBIVLHXPCPZWECX-FAQQKDIKSA-N
MW458.38 g/mol
LogP3.06
Rot. Bonds7

About methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate

methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 22894860) has the molecular formula C21H19F5N2O4 and a molecular weight of 458.38 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID22894860
Molecular FormulaC21H19F5N2O4
Molecular Weight458.38 g/mol
Exact Mass458.13
IUPAC Namemethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F5N2O4/c1-11(27-17(29)8-12-6-15(22)10-16(23)7-12)19(30)28-18(20(31)32-2)13-4-3-5-14(9-13)21(24,25)26/h3-7,9-11,18H,8H2,1-2H3,(H,27,29)(H,28,30)/t11-,18?/m0/s1
InChIKeyBIVLHXPCPZWECX-FAQQKDIKSA-N
XLogP3.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]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-(4-methoxyphenyl)acetate
CID 10180421
tert-butyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-2-phenylacetate
CID 2956
2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 142643268
methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate
CID 22894867
methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22491961
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-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 22894963
methyl 2-(cyclopentylamino)-2-[3-(trifluoromethyl)phenyl]acetate
CID 60998889
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]propanamide
CID 85063983
benzyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22492201

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate (CID 22894860) is methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate is COC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is BIVLHXPCPZWECX-FAQQKDIKSA-N. The full InChI is InChI=1S/C21H19F5N2O4/c1-11(27-17(29)8-12-6-15(22)10-16(23)7-12)19(30)28-18(20(31)32-2)13-4-3-5-14(9-13)21(24,25)26/h3-7,9-11,18H,8H2,1-2H3,(H,27,29)(H,28,30)/t11-,18?/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate?
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 458.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 22894860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).