(2S)-2-amino-3-methylbutanoic acid;4-iodo-1-tritylimidazole

C27H28IN3O2 — CID 67277954

IUPAC(2S)-2-amino-3-methylbutanoic acid;4-iodo-1-tritylimidazole
SMILESCC(C)[C@H](N)C(=O)O.Ic1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C22H17IN2.C5H11NO2/c23-21-16-25(17-24-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-3(2)4(6)5(7)8/h1-17H;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyBGFCOAURVOAQRX-VWMHFEHESA-N
MW553.44 g/mol
LogP5.38
Rot. Bonds6

About (2S)-2-amino-3-methylbutanoic acid;4-iodo-1-tritylimidazole

(2S)-2-amino-3-methylbutanoic acid;4-iodo-1-tritylimidazole (PubChem CID 67277954) has the molecular formula C27H28IN3O2 and a molecular weight of 553.44 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;4-iodo-1-tritylimidazole.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;4-iodo-1-tritylimidazole
PubChem CID67277954
Molecular FormulaC27H28IN3O2
Molecular Weight553.44 g/mol
Exact Mass553.12
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;4-iodo-1-tritylimidazole
SMILESCC(C)[C@H](N)C(=O)O.Ic1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C22H17IN2.C5H11NO2/c23-21-16-25(17-24-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-3(2)4(6)5(7)8/h1-17H;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyBGFCOAURVOAQRX-VWMHFEHESA-N
XLogP5.38
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.44
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-1-tritylimidazole;palladium
CID 174711966
1-tritylimidazole-4-carboxylic acid
CID 10570117
(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane
CID 159269253
methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
CID 155065705
methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
CID 53396006
[1-oxo-1-(1-tritylimidazol-4-yl)propan-2-yl]carbamic acid
CID 118525688
1-(1-tritylimidazol-4-yl)propan-2-ol
CID 139755618
(2S)-2-amino-3-methylbutanoic acid;(2S)-2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid
CID 122444887
(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
CID 71173435
2,2,2-trifluoro-N-[1-(1-tritylimidazol-4-yl)ethyl]acetamide
CID 142032314
(2R)-2-acetamido-3-(1-tritylimidazol-4-yl)propanoic acid
CID 98008916
2-amino-3-methylbutanoic acid;zinc;dihydrate
CID 175445851

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;4-iodo-1-tritylimidazole?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;4-iodo-1-tritylimidazole (CID 67277954) is (2S)-2-amino-3-methylbutanoic acid;4-iodo-1-tritylimidazole.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;4-iodo-1-tritylimidazole?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;4-iodo-1-tritylimidazole is CC(C)[C@H](N)C(=O)O.Ic1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;4-iodo-1-tritylimidazole?
The InChIKey is BGFCOAURVOAQRX-VWMHFEHESA-N. The full InChI is InChI=1S/C22H17IN2.C5H11NO2/c23-21-16-25(17-24-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-3(2)4(6)5(7)8/h1-17H;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;4-iodo-1-tritylimidazole?
(2S)-2-amino-3-methylbutanoic acid;4-iodo-1-tritylimidazole has a molecular weight of 553.44 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;4-iodo-1-tritylimidazole is sourced from PubChem (CID 67277954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).