3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid

C23H39NO5Si — CID 166026445

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid
SMILESCC(C)[Si](Oc1ccc(C(CNC(=O)OC(C)(C)C)C(=O)O)cc1)(C(C)C)C(C)C
InChIInChI=1S/C23H39NO5Si/c1-15(2)30(16(3)4,17(5)6)29-19-12-10-18(11-13-19)20(21(25)26)14-24-22(27)28-23(7,8)9/h10-13,15-17,20H,14H2,1-9H3,(H,24,27)(H,25,26)
InChIKeyBGWPIFHOOFNKJH-UHFFFAOYSA-N
MW437.65 g/mol
LogP5.93
Rot. Bonds9

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid (PubChem CID 166026445) has the molecular formula C23H39NO5Si and a molecular weight of 437.65 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid
PubChem CID166026445
Molecular FormulaC23H39NO5Si
Molecular Weight437.65 g/mol
Exact Mass437.26
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid
SMILESCC(C)[Si](Oc1ccc(C(CNC(=O)OC(C)(C)C)C(=O)O)cc1)(C(C)C)C(C)C
InChIInChI=1S/C23H39NO5Si/c1-15(2)30(16(3)4,17(5)6)29-19-12-10-18(11-13-19)20(21(25)26)14-24-22(27)28-23(7,8)9/h10-13,15-17,20H,14H2,1-9H3,(H,24,27)(H,25,26)
InChIKeyBGWPIFHOOFNKJH-UHFFFAOYSA-N
XLogP5.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.65
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid with MolForge

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Related Compounds

2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20564816
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)propanoic acid
CID 175994952
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid
CID 129366888
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)butanoic acid
CID 175539402
3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid
CID 66599601
2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175994854
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 176719173
tert-butyl N-[2,3-dihydroxy-3-(4-propan-2-yloxyphenyl)propyl]carbamate
CID 170832461
methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66599860
tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate
CID 87994072

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid (CID 166026445) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid is CC(C)[Si](Oc1ccc(C(CNC(=O)OC(C)(C)C)C(=O)O)cc1)(C(C)C)C(C)C.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid?
The InChIKey is BGWPIFHOOFNKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO5Si/c1-15(2)30(16(3)4,17(5)6)29-19-12-10-18(11-13-19)20(21(25)26)14-24-22(27)28-23(7,8)9/h10-13,15-17,20H,14H2,1-9H3,(H,24,27)(H,25,26).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid has a molecular weight of 437.65 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid is sourced from PubChem (CID 166026445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).