2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoic acid

C21H28N2O4Si — CID 67325962

IUPAC2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoic acid
SMILESCC(NC(=O)c1cccnc1)(C(=O)O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H28N2O4Si/c1-20(2,3)28(5,6)27-17-11-9-16(10-12-17)21(4,19(25)26)23-18(24)15-8-7-13-22-14-15/h7-14H,1-6H3,(H,23,24)(H,25,26)
InChIKeyPMDKXALLCGQMKL-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.20
Rot. Bonds6

About 2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoic acid

2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoic acid (PubChem CID 67325962) has the molecular formula C21H28N2O4Si and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoic acid
PubChem CID67325962
Molecular FormulaC21H28N2O4Si
Molecular Weight400.55 g/mol
Exact Mass400.18
IUPAC Name2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoic acid
SMILESCC(NC(=O)c1cccnc1)(C(=O)O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H28N2O4Si/c1-20(2,3)28(5,6)27-17-11-9-16(10-12-17)21(4,19(25)26)23-18(24)15-8-7-13-22-14-15/h7-14H,1-6H3,(H,23,24)(H,25,26)
InChIKeyPMDKXALLCGQMKL-UHFFFAOYSA-N
XLogP4.20
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)propan-2-yl]pyridine-3-carboxamide
CID 110442879
(2S)-2-benzamido-2-phenylpropanoic acid
CID 10967539
N-(2-phenylpropan-2-yl)pyridine-3-carboxamide
CID 47444755
N-(2-pyridin-3-ylpropan-2-yl)pyridine-3-carboxamide
CID 110870312
tert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 157344360
2-phenyl-2-(pyridin-3-ylcarbamoylamino)propanoic acid
CID 62487672
2-methyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoic acid
CID 75539634
2-benzamido-2-naphthalen-2-ylpropanoic acid
CID 156695246
[4-[2-[4-(pyridine-3-carbonyloxy)phenyl]propan-2-yl]phenyl] pyridine-3-carboxylate
CID 143295280
N-[2-[(4-tert-butylbenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 31974220
N-methylpyridine-3-carboxamide chloride
CID 20976730
2-(methylamino)-2-pyridin-3-ylpropanoic acid
CID 43753628

Frequently Asked Questions

What is the IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoic acid?
The IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoic acid (CID 67325962) is 2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoic acid.
What is the SMILES notation for 2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoic acid?
The canonical SMILES for 2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoic acid is CC(NC(=O)c1cccnc1)(C(=O)O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoic acid?
The InChIKey is PMDKXALLCGQMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4Si/c1-20(2,3)28(5,6)27-17-11-9-16(10-12-17)21(4,19(25)26)23-18(24)15-8-7-13-22-14-15/h7-14H,1-6H3,(H,23,24)(H,25,26).
What are the key properties of 2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoic acid?
2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoic acid has a molecular weight of 400.55 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoic acid is sourced from PubChem (CID 67325962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).