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

C14H21NO5S — CID 11723227

IUPAC[(2R)-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-/m0/s1
InChIKeyQMCZMSKKAHWYBJ-LBPRGKRZSA-N
MW315.39 g/mol
LogP2.23
Rot. Bonds5

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

[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate (PubChem CID 11723227) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate
PubChem CID11723227
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name[(2R)-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-/m0/s1
InChIKeyQMCZMSKKAHWYBJ-LBPRGKRZSA-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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Related Compounds

(4R)-4-phenyl-1,3-oxazolidin-2-one
CID 730425
2-Oxazolidinone, 4-phenyl-, (4S)-
CID 730424
(S)-(+)-5,5-Dimethyl-4-phenyl-2-oxazolidinone
CID 2733820
(R)-(-)-5,5-Dimethyl-4-phenyl-2-oxazolidinone
CID 6950851
Carbamic acid, N-((1R)-2-hydroxy-1-phenylethyl)-, 1,1-dimethylethyl ester
CID 7016461
4-Phenyloxazolidin-2-one
CID 349728
tert-butyl (4S)-2,2-dioxo-4-phenyl-1,2lambda6,3-oxathiazolidine-3-carboxylate
CID 11243499
tert-butyl N-((1S)-1-(3-fluorophenyl)-2-hydroxyethyl)carbamate
CID 66763747
(4R)-2,2-Dioxido-4-phenyl-1,2,3-oxathiazolidine, N-boc protected
CID 71739311
ethyl (E,3S)-3-(tert-butoxycarbonylamino)-4-phenyl-but-1-ene-1-sulfonate
CID 71659091
disodium;[(2R)-2-(hexoxycarbonylamino)-2-phenylethyl] phosphate
CID 18339810
tert-Butyl (2-hydroxy-1-phenylethyl)carbamate
CID 5050210

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate?
The IUPAC name of [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate (CID 11723227) is [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate.
What is the SMILES notation for [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate?
The canonical SMILES for [(2R)-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 [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate?
The InChIKey is QMCZMSKKAHWYBJ-LBPRGKRZSA-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-/m0/s1.
What are the key properties of [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate?
[(2R)-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 [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate is sourced from PubChem (CID 11723227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).