ethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate

C25H28F4N2O5 — CID 126504123

IUPACethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
SMILESCCOC(=O)[C@H](C)Cc1ccc(F)c(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C(F)(F)F)c1
InChIInChI=1S/C25H28F4N2O5/c1-4-35-23(33)15(2)12-18-10-11-19(26)20(13-18)30-22(32)21(16(3)25(27,28)29)31-24(34)36-14-17-8-6-5-7-9-17/h5-11,13,15-16,21H,4,12,14H2,1-3H3,(H,30,32)(H,31,34)/t15-,16?,21+/m1/s1
InChIKeyYQDFPMIFFXWQQI-RWPZGMTISA-N
MW512.50 g/mol
LogP5.00
Rot. Bonds10

About ethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate

ethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate (PubChem CID 126504123) has the molecular formula C25H28F4N2O5 and a molecular weight of 512.50 g/mol. Its IUPAC name is ethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
PubChem CID126504123
Molecular FormulaC25H28F4N2O5
Molecular Weight512.50 g/mol
Exact Mass512.19
IUPAC Nameethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
SMILESCCOC(=O)[C@H](C)Cc1ccc(F)c(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C(F)(F)F)c1
InChIInChI=1S/C25H28F4N2O5/c1-4-35-23(33)15(2)12-18-10-11-19(26)20(13-18)30-22(32)21(16(3)25(27,28)29)31-24(34)36-14-17-8-6-5-7-9-17/h5-11,13,15-16,21H,4,12,14H2,1-3H3,(H,30,32)(H,31,34)/t15-,16?,21+/m1/s1
InChIKeyYQDFPMIFFXWQQI-RWPZGMTISA-N
XLogP5.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
CID 118122161
benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611337
benzyl N-[(2S,3S)-1-(5-fluoro-2-methylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611353
ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 101131913
ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
CID 118184137
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
3-[3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 75953801
3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 52918697
benzyl N-[(2S)-1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 126005930
ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate
CID 76742095
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
CID 11716716

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate (CID 126504123) is ethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate is CCOC(=O)[C@H](C)Cc1ccc(F)c(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C(F)(F)F)c1.
What is the InChIKey of ethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate?
The InChIKey is YQDFPMIFFXWQQI-RWPZGMTISA-N. The full InChI is InChI=1S/C25H28F4N2O5/c1-4-35-23(33)15(2)12-18-10-11-19(26)20(13-18)30-22(32)21(16(3)25(27,28)29)31-24(34)36-14-17-8-6-5-7-9-17/h5-11,13,15-16,21H,4,12,14H2,1-3H3,(H,30,32)(H,31,34)/t15-,16?,21+/m1/s1.
What are the key properties of ethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate?
ethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate has a molecular weight of 512.50 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 126504123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).