(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid

C21H20F7NO3 — CID 156807250

IUPAC(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(c1ccc(-c2cc(C(F)(F)F)ccc2F)c(O)c1)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H20F7NO3/c1-10(2)7-16(19(31)32)29-18(21(26,27)28)11-3-5-13(17(30)8-11)14-9-12(20(23,24)25)4-6-15(14)22/h3-6,8-10,16,18,29-30H,7H2,1-2H3,(H,31,32)/t16-,18?/m0/s1
InChIKeyMGMUXFUXFJRDQP-ATNAJCNCSA-N
MW467.38 g/mol
LogP5.91
Rot. Bonds7

About (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid (PubChem CID 156807250) has the molecular formula C21H20F7NO3 and a molecular weight of 467.38 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid
PubChem CID156807250
Molecular FormulaC21H20F7NO3
Molecular Weight467.38 g/mol
Exact Mass467.13
IUPAC Name(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(c1ccc(-c2cc(C(F)(F)F)ccc2F)c(O)c1)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H20F7NO3/c1-10(2)7-16(19(31)32)29-18(21(26,27)28)11-3-5-13(17(30)8-11)14-9-12(20(23,24)25)4-6-15(14)22/h3-6,8-10,16,18,29-30H,7H2,1-2H3,(H,31,32)/t16-,18?/m0/s1
InChIKeyMGMUXFUXFJRDQP-ATNAJCNCSA-N
XLogP5.91
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.38
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate
CID 166677304
(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-methylpentanoic acid
CID 119363874
(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid
CID 172792832
methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate
CID 156807081
4-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid
CID 66328053
(2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid
CID 175785765
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate
CID 156807206
(2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid
CID 69139681
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 156807179
2-[(5-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185166

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid (CID 156807250) is (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid is CC(C)C[C@H](NC(c1ccc(-c2cc(C(F)(F)F)ccc2F)c(O)c1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid?
The InChIKey is MGMUXFUXFJRDQP-ATNAJCNCSA-N. The full InChI is InChI=1S/C21H20F7NO3/c1-10(2)7-16(19(31)32)29-18(21(26,27)28)11-3-5-13(17(30)8-11)14-9-12(20(23,24)25)4-6-15(14)22/h3-6,8-10,16,18,29-30H,7H2,1-2H3,(H,31,32)/t16-,18?/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid has a molecular weight of 467.38 g/mol, XLogP of 5.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid is sourced from PubChem (CID 156807250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).