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

C20H19F6NO3 — CID 172792832

IUPAC(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid
SMILESCC(C)(F)C[C@H](NC(c1ccc(-c2cc(F)ccc2O)c(F)c1)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H19F6NO3/c1-19(2,23)9-15(18(29)30)27-17(20(24,25)26)10-3-5-12(14(22)7-10)13-8-11(21)4-6-16(13)28/h3-8,15,17,27-28H,9H2,1-2H3,(H,29,30)/t15-,17?/m0/s1
InChIKeyPUPMWBSYHTZQRY-MYJWUSKBSA-N
MW435.36 g/mol
LogP5.12
Rot. Bonds7

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

(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid (PubChem CID 172792832) has the molecular formula C20H19F6NO3 and a molecular weight of 435.36 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid
PubChem CID172792832
Molecular FormulaC20H19F6NO3
Molecular Weight435.36 g/mol
Exact Mass435.13
IUPAC Name(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid
SMILESCC(C)(F)C[C@H](NC(c1ccc(-c2cc(F)ccc2O)c(F)c1)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H19F6NO3/c1-19(2,23)9-15(18(29)30)27-17(20(24,25)26)10-3-5-12(14(22)7-10)13-8-11(21)4-6-16(13)28/h3-8,15,17,27-28H,9H2,1-2H3,(H,29,30)/t15-,17?/m0/s1
InChIKeyPUPMWBSYHTZQRY-MYJWUSKBSA-N
XLogP5.12
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.36
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol
CID 166677161
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 118940444
(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
CID 57446948
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid
CID 68777602
methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate
CID 166677304
(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid
CID 156807250
(2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid
CID 163478461
potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate
CID 69351071
(2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid
CID 66972585
[[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate
CID 175785851
N-[(1R)-2,2,2-trifluoro-1-(5-fluoro-2-hydroxyphenyl)ethyl]acetamide
CID 171471199
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid?
The IUPAC name of (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) is (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid is CC(C)(F)C[C@H](NC(c1ccc(-c2cc(F)ccc2O)c(F)c1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid?
The InChIKey is PUPMWBSYHTZQRY-MYJWUSKBSA-N. The full InChI is InChI=1S/C20H19F6NO3/c1-19(2,23)9-15(18(29)30)27-17(20(24,25)26)10-3-5-12(14(22)7-10)13-8-11(21)4-6-16(13)28/h3-8,15,17,27-28H,9H2,1-2H3,(H,29,30)/t15-,17?/m0/s1.
What are the key properties of (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid?
(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid has a molecular weight of 435.36 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid is sourced from PubChem (CID 172792832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).