[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate

C14H21NO5S — CID 10335849

IUPAC[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C14H21NO5S/c1-14(2,3)20-13(16)15-12(10-19-21(4,17)18)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,15,16)/t12-/m1/s1
InChIKeyQMCZMSKKAHWYBJ-GFCCVEGCSA-N
MW315.39 g/mol
LogP2.23
Rot. Bonds5

About [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate (PubChem CID 10335849) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate
PubChem CID10335849
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C14H21NO5S/c1-14(2,3)20-13(16)15-12(10-19-21(4,17)18)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,15,16)/t12-/m1/s1
InChIKeyQMCZMSKKAHWYBJ-GFCCVEGCSA-N
XLogP2.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate?
The IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate (CID 10335849) is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate?
The canonical SMILES for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate is CC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)c1ccccc1.
What is the InChIKey of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate?
The InChIKey is QMCZMSKKAHWYBJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-14(2,3)20-13(16)15-12(10-19-21(4,17)18)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,15,16)/t12-/m1/s1.
What are the key properties of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate?
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate has a molecular weight of 315.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate is sourced from PubChem (CID 10335849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).