(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid

C26H25N3O2 — CID 71173435

IUPAC(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
SMILESCN[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O
InChIInChI=1S/C26H25N3O2/c1-27-24(25(30)31)17-23-18-29(19-28-23)26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,18-19,24,27H,17H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyRIKRXHMBSYRLIX-DEOSSOPVSA-N
MW411.51 g/mol
LogP3.94
Rot. Bonds8

About (2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid

(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid (PubChem CID 71173435) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
PubChem CID71173435
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
SMILESCN[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O
InChIInChI=1S/C26H25N3O2/c1-27-24(25(30)31)17-23-18-29(19-28-23)26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,18-19,24,27H,17H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyRIKRXHMBSYRLIX-DEOSSOPVSA-N
XLogP3.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
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 (2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid (CID 71173435) is (2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid is CN[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid?
The InChIKey is RIKRXHMBSYRLIX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-27-24(25(30)31)17-23-18-29(19-28-23)26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,18-19,24,27H,17H2,1H3,(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid?
(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid has a molecular weight of 411.51 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 71173435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).