2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid

C29H40ClN3O3Si — CID 19799002

IUPAC2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid
SMILESCCCCc1nc(Cl)c(CO[Si](C)(C)C(C)(C)C)n1Cc1ccc(NC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C29H40ClN3O3Si/c1-7-8-14-25-32-27(30)24(20-36-37(5,6)29(2,3)4)33(25)19-21-15-17-23(18-16-21)31-26(28(34)35)22-12-10-9-11-13-22/h9-13,15-18,26,31H,7-8,14,19-20H2,1-6H3,(H,34,35)
InChIKeySECDZJQMNJFPLN-UHFFFAOYSA-N
MW542.20 g/mol
LogP7.69
Rot. Bonds12

About 2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid

2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid (PubChem CID 19799002) has the molecular formula C29H40ClN3O3Si and a molecular weight of 542.20 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid
PubChem CID19799002
Molecular FormulaC29H40ClN3O3Si
Molecular Weight542.20 g/mol
Exact Mass541.25
IUPAC Name2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid
SMILESCCCCc1nc(Cl)c(CO[Si](C)(C)C(C)(C)C)n1Cc1ccc(NC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C29H40ClN3O3Si/c1-7-8-14-25-32-27(30)24(20-36-37(5,6)29(2,3)4)33(25)19-21-15-17-23(18-16-21)31-26(28(34)35)22-12-10-9-11-13-22/h9-13,15-18,26,31H,7-8,14,19-20H2,1-6H3,(H,34,35)
InChIKeySECDZJQMNJFPLN-UHFFFAOYSA-N
XLogP7.69
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.20
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
CID 139613633
2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid
CID 15356437
methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate
CID 19815454
methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
CID 86747096
2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid
CID 19781912
benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate
CID 139613611
methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate
CID 139613589
tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 15159736
4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 75951837
methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate
CID 19434464
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-amino-3-sulfanylpropanoate
CID 87443321
methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 15698088

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid?
The IUPAC name of 2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid (CID 19799002) is 2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid is CCCCc1nc(Cl)c(CO[Si](C)(C)C(C)(C)C)n1Cc1ccc(NC(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid?
The InChIKey is SECDZJQMNJFPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O3Si/c1-7-8-14-25-32-27(30)24(20-36-37(5,6)29(2,3)4)33(25)19-21-15-17-23(18-16-21)31-26(28(34)35)22-12-10-9-11-13-22/h9-13,15-18,26,31H,7-8,14,19-20H2,1-6H3,(H,34,35).
What are the key properties of 2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid?
2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid has a molecular weight of 542.20 g/mol, XLogP of 7.69, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid is sourced from PubChem (CID 19799002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).