(2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H32N4O6Si — CID 170607207

IUPAC(2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cn(COCC[Si](C)(C)C)c(C(N)=O)n1)C(=O)O
InChIInChI=1S/C18H32N4O6Si/c1-18(2,3)28-17(26)21-13(16(24)25)9-12-10-22(15(20-12)14(19)23)11-27-7-8-29(4,5)6/h10,13H,7-9,11H2,1-6H3,(H2,19,23)(H,21,26)(H,24,25)/t13-/m0/s1
InChIKeyCHPURYNAFPOMNQ-ZDUSSCGKSA-N
MW428.56 g/mol
LogP1.81
Rot. Bonds10

About (2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170607207) has the molecular formula C18H32N4O6Si and a molecular weight of 428.56 g/mol. Its IUPAC name is (2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170607207
Molecular FormulaC18H32N4O6Si
Molecular Weight428.56 g/mol
Exact Mass428.21
IUPAC Name(2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cn(COCC[Si](C)(C)C)c(C(N)=O)n1)C(=O)O
InChIInChI=1S/C18H32N4O6Si/c1-18(2,3)28-17(26)21-13(16(24)25)9-12-10-22(15(20-12)14(19)23)11-27-7-8-29(4,5)6/h10,13H,7-9,11H2,1-6H3,(H2,19,23)(H,21,26)(H,24,25)/t13-/m0/s1
InChIKeyCHPURYNAFPOMNQ-ZDUSSCGKSA-N
XLogP1.81
TPSA145.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 140827014
(2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313821
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-propyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pentanoate
CID 20872853
(2R)-3-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162895473
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 7020917
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid
CID 177474568
methyl (2S)-3-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 140891561
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 155905064
4-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 142729257
(2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313667
(2S)-3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 140891565

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170607207) is (2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cn(COCC[Si](C)(C)C)c(C(N)=O)n1)C(=O)O.
What is the InChIKey of (2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is CHPURYNAFPOMNQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H32N4O6Si/c1-18(2,3)28-17(26)21-13(16(24)25)9-12-10-22(15(20-12)14(19)23)11-27-7-8-29(4,5)6/h10,13H,7-9,11H2,1-6H3,(H2,19,23)(H,21,26)(H,24,25)/t13-/m0/s1.
What are the key properties of (2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 428.56 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170607207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).