tert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxy-3-phenylpropanoate

C19H29NO7S — CID 102498178

IUPACtert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxy-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@H](OS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO7S/c1-18(2,3)25-16(21)15(27-28(7,23)24)14(13-11-9-8-10-12-13)20-17(22)26-19(4,5)6/h8-12,14-15H,1-7H3,(H,20,22)/t14-,15-/m1/s1
InChIKeyQTIUNBXCNZTGIW-HUUCEWRRSA-N
MW415.51 g/mol
LogP2.94
Rot. Bonds6

About tert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxy-3-phenylpropanoate

tert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxy-3-phenylpropanoate (PubChem CID 102498178) has the molecular formula C19H29NO7S and a molecular weight of 415.51 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxy-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxy-3-phenylpropanoate
PubChem CID102498178
Molecular FormulaC19H29NO7S
Molecular Weight415.51 g/mol
Exact Mass415.17
IUPAC Nametert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxy-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@H](OS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO7S/c1-18(2,3)25-16(21)15(27-28(7,23)24)14(13-11-9-8-10-12-13)20-17(22)26-19(4,5)6/h8-12,14-15H,1-7H3,(H,20,22)/t14-,15-/m1/s1
InChIKeyQTIUNBXCNZTGIW-HUUCEWRRSA-N
XLogP2.94
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxy-3-phenylpropanoate?
The IUPAC name of tert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxy-3-phenylpropanoate (CID 102498178) is tert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxy-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxy-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxy-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@H](OS(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxy-3-phenylpropanoate?
The InChIKey is QTIUNBXCNZTGIW-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H29NO7S/c1-18(2,3)25-16(21)15(27-28(7,23)24)14(13-11-9-8-10-12-13)20-17(22)26-19(4,5)6/h8-12,14-15H,1-7H3,(H,20,22)/t14-,15-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxy-3-phenylpropanoate?
tert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxy-3-phenylpropanoate has a molecular weight of 415.51 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxy-3-phenylpropanoate is sourced from PubChem (CID 102498178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).