ethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C23H29F3NO7P — CID 40733853

IUPACethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@@](O)(c1ccc(N[C@@H](c2ccc(OC)cc2)P(=O)(OCC)OCC)cc1)C(F)(F)F
InChIInChI=1S/C23H29F3NO7P/c1-5-32-21(28)22(29,23(24,25)26)17-10-12-18(13-11-17)27-20(35(30,33-6-2)34-7-3)16-8-14-19(31-4)15-9-16/h8-15,20,27,29H,5-7H2,1-4H3/t20-,22+/m1/s1
InChIKeyLZOIJUUKBCQVDS-IRLDBZIGSA-N
MW519.45 g/mol
LogP5.39
Rot. Bonds12

About ethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

ethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 40733853) has the molecular formula C23H29F3NO7P and a molecular weight of 519.45 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID40733853
Molecular FormulaC23H29F3NO7P
Molecular Weight519.45 g/mol
Exact Mass519.16
IUPAC Nameethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@@](O)(c1ccc(N[C@@H](c2ccc(OC)cc2)P(=O)(OCC)OCC)cc1)C(F)(F)F
InChIInChI=1S/C23H29F3NO7P/c1-5-32-21(28)22(29,23(24,25)26)17-10-12-18(13-11-17)27-20(35(30,33-6-2)34-7-3)16-8-14-19(31-4)15-9-16/h8-15,20,27,29H,5-7H2,1-4H3/t20-,22+/m1/s1
InChIKeyLZOIJUUKBCQVDS-IRLDBZIGSA-N
XLogP5.39
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
CID 10250571
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
CID 101468043
ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 71608922
ethyl (2S)-2-diethoxyphosphoryl-2-(4-methoxyphenyl)acetate
CID 125466938
ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
CID 12981865
ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 139665562
N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline
CID 11575500
ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid
CID 102076632
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 40733853) is ethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)[C@@](O)(c1ccc(N[C@@H](c2ccc(OC)cc2)P(=O)(OCC)OCC)cc1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is LZOIJUUKBCQVDS-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H29F3NO7P/c1-5-32-21(28)22(29,23(24,25)26)17-10-12-18(13-11-17)27-20(35(30,33-6-2)34-7-3)16-8-14-19(31-4)15-9-16/h8-15,20,27,29H,5-7H2,1-4H3/t20-,22+/m1/s1.
What are the key properties of ethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 519.45 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 40733853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).