2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoic acid;2,2,2-trifluoroacetic acid

C20H30F3N3O8 — CID 174175648

IUPAC2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CCCn1ccnc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O6.C2HF3O2/c1-17(2,3)26-15(24)21(16(25)27-18(4,5)6)13(14(22)23)8-7-10-20-11-9-19-12-20;3-2(4,5)1(6)7/h9,11-13H,7-8,10H2,1-6H3,(H,22,23);(H,6,7)
InChIKeyFWNZOYKUBQLUED-UHFFFAOYSA-N
MW497.47 g/mol
LogP3.92
Rot. Bonds6

About 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoic acid;2,2,2-trifluoroacetic acid

2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 174175648) has the molecular formula C20H30F3N3O8 and a molecular weight of 497.47 g/mol. Its IUPAC name is 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID174175648
Molecular FormulaC20H30F3N3O8
Molecular Weight497.47 g/mol
Exact Mass497.20
IUPAC Name2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CCCn1ccnc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O6.C2HF3O2/c1-17(2,3)26-15(24)21(16(25)27-18(4,5)6)13(14(22)23)8-7-10-20-11-9-19-12-20;3-2(4,5)1(6)7/h9,11-13H,7-8,10H2,1-6H3,(H,22,23);(H,6,7)
InChIKeyFWNZOYKUBQLUED-UHFFFAOYSA-N
XLogP3.92
TPSA148.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate
CID 174175646
N(Boc2)Nva(imidazol-1-yl)-OtBu.TFA
CID 175991633
1-{2-[(2s)-1-(t-Butoxycarbonyl)pyrrolidine-2-carbonyloxy]ethyl}-3-methyl-1h-imidazol-3-ium tetrafluoroborate
CID 129745397
1-O-tert-butyl 2-O-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl] pyrrolidine-1,2-dicarboxylate
CID 60255006
tert-butyl (2R)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate
CID 80712403
tert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate
CID 80999175
(2R)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 138688780
5-(2-Aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 138688782
tert-butyl (2R)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 138718488
tert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 170738220
tert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170738267
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate
CID 170738295

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoic acid;2,2,2-trifluoroacetic acid (CID 174175648) is 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CCCn1ccnc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FWNZOYKUBQLUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O6.C2HF3O2/c1-17(2,3)26-15(24)21(16(25)27-18(4,5)6)13(14(22)23)8-7-10-20-11-9-19-12-20;3-2(4,5)1(6)7/h9,11-13H,7-8,10H2,1-6H3,(H,22,23);(H,6,7).
What are the key properties of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoic acid;2,2,2-trifluoroacetic acid?
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 497.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174175648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).