tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid

C24H38F3N3O8 — CID 175991633

IUPACtert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)[C@H](CCCn1ccnc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H37N3O6.C2HF3O2/c1-20(2,3)29-17(26)16(11-10-13-24-14-12-23-15-24)25(18(27)30-21(4,5)6)19(28)31-22(7,8)9;3-2(4,5)1(6)7/h12,14-16H,10-11,13H2,1-9H3;(H,6,7)/t16-;/m0./s1
InChIKeyQMERAEJDOGDUNP-NTISSMGPSA-N
MW553.58 g/mol
LogP5.18
Rot. Bonds6

About tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid

tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid (PubChem CID 175991633) has the molecular formula C24H38F3N3O8 and a molecular weight of 553.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid
PubChem CID175991633
Molecular FormulaC24H38F3N3O8
Molecular Weight553.58 g/mol
Exact Mass553.26
IUPAC Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)[C@H](CCCn1ccnc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H37N3O6.C2HF3O2/c1-20(2,3)29-17(26)16(11-10-13-24-14-12-23-15-24)25(18(27)30-21(4,5)6)19(28)31-22(7,8)9;3-2(4,5)1(6)7/h12,14-16H,10-11,13H2,1-9H3;(H,6,7)/t16-;/m0./s1
InChIKeyQMERAEJDOGDUNP-NTISSMGPSA-N
XLogP5.18
TPSA137.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid (CID 175991633) is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)[C@H](CCCn1ccnc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid?
The InChIKey is QMERAEJDOGDUNP-NTISSMGPSA-N. The full InChI is InChI=1S/C22H37N3O6.C2HF3O2/c1-20(2,3)29-17(26)16(11-10-13-24-14-12-23-15-24)25(18(27)30-21(4,5)6)19(28)31-22(7,8)9;3-2(4,5)1(6)7/h12,14-16H,10-11,13H2,1-9H3;(H,6,7)/t16-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid?
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 553.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175991633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).