(2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen

C31H36F3NO5 — CID 159210257

IUPAC(2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen
SMILESCc1cc(OC(CC(C)(C)C)c2ccc(C(=O)NC[C@H](O)C(=O)O)cc2)cc(C)c1-c1ccc(C(F)(F)F)cc1.[H][H]
InChIInChI=1S/C31H34F3NO5.H2/c1-18-14-24(15-19(2)27(18)21-10-12-23(13-11-21)31(32,33)34)40-26(16-30(3,4)5)20-6-8-22(9-7-20)28(37)35-17-25(36)29(38)39;/h6-15,25-26,36H,16-17H2,1-5H3,(H,35,37)(H,38,39);1H/t25-,26?;/m0./s1
InChIKeyKQKFKMFFELFPDL-XZTCEYQHSA-N
MW559.63 g/mol
LogP6.97
Rot. Bonds9

About (2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen

(2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen (PubChem CID 159210257) has the molecular formula C31H36F3NO5 and a molecular weight of 559.63 g/mol. Its IUPAC name is (2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen.

Molecular Properties

Compound Name(2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen
PubChem CID159210257
Molecular FormulaC31H36F3NO5
Molecular Weight559.63 g/mol
Exact Mass559.25
IUPAC Name(2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen
SMILESCc1cc(OC(CC(C)(C)C)c2ccc(C(=O)NC[C@H](O)C(=O)O)cc2)cc(C)c1-c1ccc(C(F)(F)F)cc1.[H][H]
InChIInChI=1S/C31H34F3NO5.H2/c1-18-14-24(15-19(2)27(18)21-10-12-23(13-11-21)31(32,33)34)40-26(16-30(3,4)5)20-6-8-22(9-7-20)28(37)35-17-25(36)29(38)39;/h6-15,25-26,36H,16-17H2,1-5H3,(H,35,37)(H,38,39);1H/t25-,26?;/m0./s1
InChIKeyKQKFKMFFELFPDL-XZTCEYQHSA-N
XLogP6.97
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 59518152
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 91933867
5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid
CID 58279726
3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid
CID 59729416
2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid
CID 134265393
N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide
CID 25015572
3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid
CID 59355954
3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 11548398
methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate
CID 67485418
N-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide
CID 67490375
3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 11606197
3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 59355922

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen?
The IUPAC name of (2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen (CID 159210257) is (2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen.
What is the SMILES notation for (2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen?
The canonical SMILES for (2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen is Cc1cc(OC(CC(C)(C)C)c2ccc(C(=O)NC[C@H](O)C(=O)O)cc2)cc(C)c1-c1ccc(C(F)(F)F)cc1.[H][H].
What is the InChIKey of (2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen?
The InChIKey is KQKFKMFFELFPDL-XZTCEYQHSA-N. The full InChI is InChI=1S/C31H34F3NO5.H2/c1-18-14-24(15-19(2)27(18)21-10-12-23(13-11-21)31(32,33)34)40-26(16-30(3,4)5)20-6-8-22(9-7-20)28(37)35-17-25(36)29(38)39;/h6-15,25-26,36H,16-17H2,1-5H3,(H,35,37)(H,38,39);1H/t25-,26?;/m0./s1.
What are the key properties of (2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen?
(2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen has a molecular weight of 559.63 g/mol, XLogP of 6.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen is sourced from PubChem (CID 159210257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).