5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid

C23H36F3NO5Si — CID 67144700

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)O)C(O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H36F3NO5Si/c1-21(2,3)31-20(30)27-17(13-14-18(28)29)19(32-33(7,8)22(4,5)6)15-9-11-16(12-10-15)23(24,25)26/h9-12,17,19H,13-14H2,1-8H3,(H,27,30)(H,28,29)
InChIKeyNYQLYTVVYPKOSL-UHFFFAOYSA-N
MW491.62 g/mol
LogP6.53
Rot. Bonds8

About 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid

5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 67144700) has the molecular formula C23H36F3NO5Si and a molecular weight of 491.62 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID67144700
Molecular FormulaC23H36F3NO5Si
Molecular Weight491.62 g/mol
Exact Mass491.23
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)O)C(O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H36F3NO5Si/c1-21(2,3)31-20(30)27-17(13-14-18(28)29)19(32-33(7,8)22(4,5)6)15-9-11-16(12-10-15)23(24,25)26/h9-12,17,19H,13-14H2,1-8H3,(H,27,30)(H,28,29)
InChIKeyNYQLYTVVYPKOSL-UHFFFAOYSA-N
XLogP6.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 58488207
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
[(2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]butyl] 2,2-dimethylpropanoate
CID 67144951
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 101391393
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid
CID 67145364
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 58488317
tert-butyl N-[2,3-dihydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 76571202
(5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid
CID 123485568
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
tert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 67145345

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid (CID 67144700) is 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid is CC(C)(C)OC(=O)NC(CCC(=O)O)C(O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is NYQLYTVVYPKOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F3NO5Si/c1-21(2,3)31-20(30)27-17(13-14-18(28)29)19(32-33(7,8)22(4,5)6)15-9-11-16(12-10-15)23(24,25)26/h9-12,17,19H,13-14H2,1-8H3,(H,27,30)(H,28,29).
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 491.62 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 67144700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).