2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C22H37NO6Si — CID 175994854

IUPAC2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1cc(C(CNC(=O)OC(C)(C)C)C(=O)O)ccc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H37NO6Si/c1-21(2,3)29-20(26)23-13-17(19(24)25)15-10-11-16(18(12-15)27-7)14-28-30(8,9)22(4,5)6/h10-12,17H,13-14H2,1-9H3,(H,23,26)(H,24,25)
InChIKeyFZJKSHBJALVJBB-UHFFFAOYSA-N
MW439.63 g/mol
LogP4.91
Rot. Bonds8

About 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 175994854) has the molecular formula C22H37NO6Si and a molecular weight of 439.63 g/mol. Its IUPAC name is 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID175994854
Molecular FormulaC22H37NO6Si
Molecular Weight439.63 g/mol
Exact Mass439.24
IUPAC Name2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1cc(C(CNC(=O)OC(C)(C)C)C(=O)O)ccc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H37NO6Si/c1-21(2,3)29-20(26)23-13-17(19(24)25)15-10-11-16(18(12-15)27-7)14-28-30(8,9)22(4,5)6/h10-12,17H,13-14H2,1-9H3,(H,23,26)(H,24,25)
InChIKeyFZJKSHBJALVJBB-UHFFFAOYSA-N
XLogP4.91
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.91
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

methyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175994841
2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20564816
4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]but-3-en-2-one
CID 68803997
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid
CID 129366888
7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid
CID 19042101
2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid
CID 171885737
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid
CID 166026445
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)propanoic acid
CID 175994952
tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate
CID 87994072
tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate
CID 168938504
tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-trimethylstannyl-2-pyridinyl]carbamate
CID 163399095
tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate
CID 169432229

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 175994854) is 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1cc(C(CNC(=O)OC(C)(C)C)C(=O)O)ccc1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is FZJKSHBJALVJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO6Si/c1-21(2,3)29-20(26)23-13-17(19(24)25)15-10-11-16(18(12-15)27-7)14-28-30(8,9)22(4,5)6/h10-12,17H,13-14H2,1-9H3,(H,23,26)(H,24,25).
What are the key properties of 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 439.63 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 175994854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).