methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoate

C22H22F2N4O3 — CID 155932910

IUPACmethyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(F)(F)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C22H22F2N4O3/c1-31-20(29)18(12-17-13-25-14-26-17)28-21(30)22(23,24)19(15-8-4-2-5-9-15)27-16-10-6-3-7-11-16/h2-11,13-14,18-19,27H,12H2,1H3,(H,25,26)(H,28,30)/t18-,19?/m0/s1
InChIKeyYDWWNGDJFGDZKX-OYKVQYDMSA-N
MW428.44 g/mol
LogP3.10
Rot. Bonds9

About methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 155932910) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID155932910
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Namemethyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(F)(F)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C22H22F2N4O3/c1-31-20(29)18(12-17-13-25-14-26-17)28-21(30)22(23,24)19(15-8-4-2-5-9-15)27-16-10-6-3-7-11-16/h2-11,13-14,18-19,27H,12H2,1H3,(H,25,26)(H,28,30)/t18-,19?/m0/s1
InChIKeyYDWWNGDJFGDZKX-OYKVQYDMSA-N
XLogP3.10
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoate (CID 155932910) is methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(F)(F)C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is YDWWNGDJFGDZKX-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-31-20(29)18(12-17-13-25-14-26-17)28-21(30)22(23,24)19(15-8-4-2-5-9-15)27-16-10-6-3-7-11-16/h2-11,13-14,18-19,27H,12H2,1H3,(H,25,26)(H,28,30)/t18-,19?/m0/s1.
What are the key properties of methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 428.44 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 155932910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).