(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C25H35NO5Si — CID 86709669

IUPAC(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H35NO5Si/c1-18(21(22(27)28)26-23(29)30-24(2,3)4)31-32(25(5,6)7,19-14-10-8-11-15-19)20-16-12-9-13-17-20/h8-18,21H,1-7H3,(H,26,29)(H,27,28)/t18-,21+/m1/s1
InChIKeyNJJDZHDFBIIIAO-NQIIRXRSSA-N
MW457.64 g/mol
LogP3.93
Rot. Bonds7

About (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 86709669) has the molecular formula C25H35NO5Si and a molecular weight of 457.64 g/mol. Its IUPAC name is (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID86709669
Molecular FormulaC25H35NO5Si
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Name(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H35NO5Si/c1-18(21(22(27)28)26-23(29)30-24(2,3)4)31-32(25(5,6)7,19-14-10-8-11-15-19)20-16-12-9-13-17-20/h8-18,21H,1-7H3,(H,26,29)(H,27,28)/t18-,21+/m1/s1
InChIKeyNJJDZHDFBIIIAO-NQIIRXRSSA-N
XLogP3.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 86709669) is (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is NJJDZHDFBIIIAO-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H35NO5Si/c1-18(21(22(27)28)26-23(29)30-24(2,3)4)31-32(25(5,6)7,19-14-10-8-11-15-19)20-16-12-9-13-17-20/h8-18,21H,1-7H3,(H,26,29)(H,27,28)/t18-,21+/m1/s1.
What are the key properties of (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 457.64 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 86709669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).