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

C21H22F2N2O5 — CID 22894876

IUPACmethyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]-2-methoxyanilino)acetate
SMILESCOC(=O)CN(C(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccccc1OC
InChIInChI=1S/C21H22F2N2O5/c1-13(24-19(26)10-14-8-15(22)11-16(23)9-14)21(28)25(12-20(27)30-3)17-6-4-5-7-18(17)29-2/h4-9,11,13H,10,12H2,1-3H3,(H,24,26)/t13-/m0/s1
InChIKeyDRNAKNOGKWUCEQ-ZDUSSCGKSA-N
MW420.41 g/mol
LogP2.23
Rot. Bonds8

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

methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]-2-methoxyanilino)acetate (PubChem CID 22894876) has the molecular formula C21H22F2N2O5 and a molecular weight of 420.41 g/mol. Its IUPAC name is methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]-2-methoxyanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]-2-methoxyanilino)acetate
PubChem CID22894876
Molecular FormulaC21H22F2N2O5
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Namemethyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]-2-methoxyanilino)acetate
SMILESCOC(=O)CN(C(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccccc1OC
InChIInChI=1S/C21H22F2N2O5/c1-13(24-19(26)10-14-8-15(22)11-16(23)9-14)21(28)25(12-20(27)30-3)17-6-4-5-7-18(17)29-2/h4-9,11,13H,10,12H2,1-3H3,(H,24,26)/t13-/m0/s1
InChIKeyDRNAKNOGKWUCEQ-ZDUSSCGKSA-N
XLogP2.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]-2-methoxyanilino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]-2-methoxyanilino)acetate?
The IUPAC name of methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]-2-methoxyanilino)acetate (CID 22894876) is methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]-2-methoxyanilino)acetate.
What is the SMILES notation for methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]-2-methoxyanilino)acetate?
The canonical SMILES for methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]-2-methoxyanilino)acetate is COC(=O)CN(C(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccccc1OC.
What is the InChIKey of methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]-2-methoxyanilino)acetate?
The InChIKey is DRNAKNOGKWUCEQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F2N2O5/c1-13(24-19(26)10-14-8-15(22)11-16(23)9-14)21(28)25(12-20(27)30-3)17-6-4-5-7-18(17)29-2/h4-9,11,13H,10,12H2,1-3H3,(H,24,26)/t13-/m0/s1.
What are the key properties of methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]-2-methoxyanilino)acetate?
methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]-2-methoxyanilino)acetate has a molecular weight of 420.41 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]-2-methoxyanilino)acetate is sourced from PubChem (CID 22894876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).