methyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate

C25H33N3O6SSi — CID 58864410

IUPACmethyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc2nc(C)n(S(=O)(=O)CC[Si](C)(C)C)c2c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H33N3O6SSi/c1-18-26-21-12-11-20(16-23(21)28(18)35(31,32)13-14-36(3,4)5)15-22(24(29)33-2)27-25(30)34-17-19-9-7-6-8-10-19/h6-12,16,22H,13-15,17H2,1-5H3,(H,27,30)/t22-/m1/s1
InChIKeyFAVZJSIPTZJNRD-JOCHJYFZSA-N
MW531.71 g/mol
LogP3.87
Rot. Bonds10

About methyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate

methyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 58864410) has the molecular formula C25H33N3O6SSi and a molecular weight of 531.71 g/mol. Its IUPAC name is methyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID58864410
Molecular FormulaC25H33N3O6SSi
Molecular Weight531.71 g/mol
Exact Mass531.19
IUPAC Namemethyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc2nc(C)n(S(=O)(=O)CC[Si](C)(C)C)c2c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H33N3O6SSi/c1-18-26-21-12-11-20(16-23(21)28(18)35(31,32)13-14-36(3,4)5)15-22(24(29)33-2)27-25(30)34-17-19-9-7-6-8-10-19/h6-12,16,22H,13-15,17H2,1-5H3,(H,27,30)/t22-/m1/s1
InChIKeyFAVZJSIPTZJNRD-JOCHJYFZSA-N
XLogP3.87
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.71
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11596601
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10098345
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate (CID 58864410) is methyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@@H](Cc1ccc2nc(C)n(S(=O)(=O)CC[Si](C)(C)C)c2c1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is FAVZJSIPTZJNRD-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33N3O6SSi/c1-18-26-21-12-11-20(16-23(21)28(18)35(31,32)13-14-36(3,4)5)15-22(24(29)33-2)27-25(30)34-17-19-9-7-6-8-10-19/h6-12,16,22H,13-15,17H2,1-5H3,(H,27,30)/t22-/m1/s1.
What are the key properties of methyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 531.71 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 58864410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).