3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid

C21H20Cl2F3NO3 — CID 58288242

IUPAC3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid
SMILESCc1cc([C@@H](C(=O)Nc2cc(CCC(=O)O)ccc2Cl)[C@@H](C)C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H20Cl2F3NO3/c1-11-9-14(5-7-15(11)22)19(12(2)21(24,25)26)20(30)27-17-10-13(3-6-16(17)23)4-8-18(28)29/h3,5-7,9-10,12,19H,4,8H2,1-2H3,(H,27,30)(H,28,29)/t12-,19+/m1/s1
InChIKeyOTIRLVHWLUJJLI-BLVKFPJESA-N
MW462.30 g/mol
LogP6.24
Rot. Bonds7

About 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid

3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid (PubChem CID 58288242) has the molecular formula C21H20Cl2F3NO3 and a molecular weight of 462.30 g/mol. Its IUPAC name is 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid
PubChem CID58288242
Molecular FormulaC21H20Cl2F3NO3
Molecular Weight462.30 g/mol
Exact Mass461.08
IUPAC Name3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid
SMILESCc1cc([C@@H](C(=O)Nc2cc(CCC(=O)O)ccc2Cl)[C@@H](C)C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H20Cl2F3NO3/c1-11-9-14(5-7-15(11)22)19(12(2)21(24,25)26)20(30)27-17-10-13(3-6-16(17)23)4-8-18(28)29/h3,5-7,9-10,12,19H,4,8H2,1-2H3,(H,27,30)(H,28,29)/t12-,19+/m1/s1
InChIKeyOTIRLVHWLUJJLI-BLVKFPJESA-N
XLogP6.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.30
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
CID 58288418
3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid
CID 118106549
3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylhexanoic acid
CID 118519039
methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate
CID 70914957
(3R)-3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 58288286
3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 52920504
tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
CID 76742024
3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid
CID 123363972
3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid
CID 77139544
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
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid
CID 52918569
carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091020

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid (CID 58288242) is 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid is Cc1cc([C@@H](C(=O)Nc2cc(CCC(=O)O)ccc2Cl)[C@@H](C)C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid?
The InChIKey is OTIRLVHWLUJJLI-BLVKFPJESA-N. The full InChI is InChI=1S/C21H20Cl2F3NO3/c1-11-9-14(5-7-15(11)22)19(12(2)21(24,25)26)20(30)27-17-10-13(3-6-16(17)23)4-8-18(28)29/h3,5-7,9-10,12,19H,4,8H2,1-2H3,(H,27,30)(H,28,29)/t12-,19+/m1/s1.
What are the key properties of 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid?
3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid has a molecular weight of 462.30 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 58288242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).