(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid

C19H31F3N2O5 — CID 66969868

IUPAC(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(N1CC(C(F)(F)F)CCC1=O)C(C)(C)C
InChIInChI=1S/C19H31F3N2O5/c1-17(2,3)15(24-10-11(19(20,21)22)7-8-13(24)25)12(9-14(26)27)23-16(28)29-18(4,5)6/h11-12,15H,7-10H2,1-6H3,(H,23,28)(H,26,27)/t11?,12-,15?/m0/s1
InChIKeyACYYYVJIMFFMAR-AVERBVTBSA-N
MW424.46 g/mol
LogP3.57
Rot. Bonds5

About (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid

(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid (PubChem CID 66969868) has the molecular formula C19H31F3N2O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid
PubChem CID66969868
Molecular FormulaC19H31F3N2O5
Molecular Weight424.46 g/mol
Exact Mass424.22
IUPAC Name(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(N1CC(C(F)(F)F)CCC1=O)C(C)(C)C
InChIInChI=1S/C19H31F3N2O5/c1-17(2,3)15(24-10-11(19(20,21)22)7-8-13(24)25)12(9-14(26)27)23-16(28)29-18(4,5)6/h11-12,15H,7-10H2,1-6H3,(H,23,28)(H,26,27)/t11?,12-,15?/m0/s1
InChIKeyACYYYVJIMFFMAR-AVERBVTBSA-N
XLogP3.57
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid
CID 66553308
4-(5,5-Difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 56941103
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 66969581
(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 66969851
2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 66969854
tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoate
CID 66969867
3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid
CID 66969869
(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid
CID 66969939
(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(3,3,3-trifluoropropylamino)piperidine-3-carboxylic acid
CID 90880434
4-(3,3-Difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 141321329
3-(Butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 174552484
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoate
CID 152768800

Frequently Asked Questions

What is the IUPAC name of (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid?
The IUPAC name of (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid (CID 66969868) is (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid.
What is the SMILES notation for (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid?
The canonical SMILES for (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(N1CC(C(F)(F)F)CCC1=O)C(C)(C)C.
What is the InChIKey of (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid?
The InChIKey is ACYYYVJIMFFMAR-AVERBVTBSA-N. The full InChI is InChI=1S/C19H31F3N2O5/c1-17(2,3)15(24-10-11(19(20,21)22)7-8-13(24)25)12(9-14(26)27)23-16(28)29-18(4,5)6/h11-12,15H,7-10H2,1-6H3,(H,23,28)(H,26,27)/t11?,12-,15?/m0/s1.
What are the key properties of (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid?
(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid has a molecular weight of 424.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid is sourced from PubChem (CID 66969868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).