methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate

C21H22F2N2O5 — CID 10180421

IUPACmethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccc(OC)cc1
InChIInChI=1S/C21H22F2N2O5/c1-12(24-18(26)10-13-8-15(22)11-16(23)9-13)20(27)25-19(21(28)30-3)14-4-6-17(29-2)7-5-14/h4-9,11-12,19H,10H2,1-3H3,(H,24,26)(H,25,27)/t12-,19?/m0/s1
InChIKeyHGMQMJICWFHNIB-HSLMYDHPSA-N
MW420.41 g/mol
LogP2.05
Rot. Bonds8

About methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate

methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate (PubChem CID 10180421) has the molecular formula C21H22F2N2O5 and a molecular weight of 420.41 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate
PubChem CID10180421
Molecular FormulaC21H22F2N2O5
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Namemethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccc(OC)cc1
InChIInChI=1S/C21H22F2N2O5/c1-12(24-18(26)10-13-8-15(22)11-16(23)9-13)20(27)25-19(21(28)30-3)14-4-6-17(29-2)7-5-14/h4-9,11-12,19H,10H2,1-3H3,(H,24,26)(H,25,27)/t12-,19?/m0/s1
InChIKeyHGMQMJICWFHNIB-HSLMYDHPSA-N
XLogP2.05
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)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-[3-(trifluoromethyl)phenyl]acetate
CID 22894860
2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 142643268
methyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134130014
tert-butyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-2-phenylacetate
CID 2956
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 22894963
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-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate
CID 22894867
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]propanamide
CID 85063983
methyl (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-2-(4-methylphenyl)acetate
CID 95783989
methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22491961
methyl (2R)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetate
CID 166416138

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate?
The IUPAC name of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate (CID 10180421) is methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate is COC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate?
The InChIKey is HGMQMJICWFHNIB-HSLMYDHPSA-N. The full InChI is InChI=1S/C21H22F2N2O5/c1-12(24-18(26)10-13-8-15(22)11-16(23)9-13)20(27)25-19(21(28)30-3)14-4-6-17(29-2)7-5-14/h4-9,11-12,19H,10H2,1-3H3,(H,24,26)(H,25,27)/t12-,19?/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate?
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate has a molecular weight of 420.41 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-(4-methoxyphenyl)acetate is sourced from PubChem (CID 10180421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).