methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate

C27H26N2O2 — CID 155065705

IUPACmethyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@@H](C)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C27H26N2O2/c1-21(26(30)31-2)18-25-19-29(20-28-25)27(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19-21H,18H2,1-2H3/t21-/m0/s1
InChIKeyHAIMEJYHHASPRW-NRFANRHFSA-N
MW410.52 g/mol
LogP5.07
Rot. Bonds7

About methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate

methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 155065705) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
PubChem CID155065705
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Namemethyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@@H](C)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C27H26N2O2/c1-21(26(30)31-2)18-25-19-29(20-28-25)27(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19-21H,18H2,1-2H3/t21-/m0/s1
InChIKeyHAIMEJYHHASPRW-NRFANRHFSA-N
XLogP5.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate (CID 155065705) is methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate is COC(=O)[C@@H](C)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate?
The InChIKey is HAIMEJYHHASPRW-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-21(26(30)31-2)18-25-19-29(20-28-25)27(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19-21H,18H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate?
methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 410.52 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 155065705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).