methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride

C26H26ClN3O2 — CID 53396006

IUPACmethyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.Cl
InChIInChI=1S/C26H25N3O2.ClH/c1-31-25(30)24(27)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;/h2-16,18-19,24H,17,27H2,1H3;1H
InChIKeyRSIWDQDVADNDKT-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.19
Rot. Bonds7

About methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride

methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride (PubChem CID 53396006) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
PubChem CID53396006
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Namemethyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.Cl
InChIInChI=1S/C26H25N3O2.ClH/c1-31-25(30)24(27)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;/h2-16,18-19,24H,17,27H2,1H3;1H
InChIKeyRSIWDQDVADNDKT-UHFFFAOYSA-N
XLogP4.19
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
CID 155065705
benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 102137905
methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate
CID 142630558
methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate
CID 20872879
methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate
CID 160550558
(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
CID 71173435
(2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide
CID 50942333
9H-fluoren-9-ylmethoxycarbonyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 54301529
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 51341091
1-(1-tritylimidazol-4-yl)propan-2-ol
CID 139755618
(2R)-2-acetamido-3-(1-tritylimidazol-4-yl)propanoic acid
CID 98008916
(2S,5S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-(1-tritylimidazol-4-yl)hexanoic acid
CID 168719814

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride?
The IUPAC name of methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride (CID 53396006) is methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride is COC(=O)C(N)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.Cl.
What is the InChIKey of methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride?
The InChIKey is RSIWDQDVADNDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2.ClH/c1-31-25(30)24(27)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;/h2-16,18-19,24H,17,27H2,1H3;1H.
What are the key properties of methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride?
methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride has a molecular weight of 447.97 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride is sourced from PubChem (CID 53396006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).