[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate

C15H23NO5S — CID 10065161

IUPAC[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)Cc1ccccc1
InChIInChI=1S/C15H23NO5S/c1-15(2,3)21-14(17)16-13(11-20-22(4,18)19)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,16,17)/t13-/m0/s1
InChIKeyCIRITGBVSKUMAF-ZDUSSCGKSA-N
MW329.42 g/mol
LogP2.10
Rot. Bonds6

About [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate (PubChem CID 10065161) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
PubChem CID10065161
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)Cc1ccccc1
InChIInChI=1S/C15H23NO5S/c1-15(2,3)21-14(17)16-13(11-20-22(4,18)19)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,16,17)/t13-/m0/s1
InChIKeyCIRITGBVSKUMAF-ZDUSSCGKSA-N
XLogP2.10
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.10
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

(R)-4-Benzyl-2-oxazolidinone
CID 2734969
tert-Butyl {(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl}carbamate
CID 9813904
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 2733675
(S)-4-Benzyl-2-oxazolidinone
CID 736225
tert-butyl N-((2R)-1-hydroxy-3-phenylpropan-2-yl)carbamate
CID 7019371
(S)-(-)-4-Benzyl-5,5-dimethyl-2-oxazolidinone
CID 10921652
(R)-(+)-4-Benzyl-5,5-dimethyl-2-oxazolidinone
CID 11229494
N-[(1R)-2-[(Methylsulfonyl)oxy]-1-phenylethyl]carbamic acid 1,1-dimethylethyl ester
CID 11723227
Carbamic acid, (1-(hydroxymethyl)-2-phenylethyl)-, ethyl ester
CID 209004
(2S,3S)-(-)-3-tert-Butoxycarbonylamino-1,2-epoxy-4-phenylbutane
CID 9903372
ethyl (E,3S)-3-(tert-butoxycarbonylamino)-4-phenyl-but-1-ene-1-sulfonate
CID 71659091
(E,3S)-3-(tert-butoxycarbonylamino)-4-phenyl-but-1-ene-1-sulfonate; tetrabutylammonium
CID 71659092

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate?
The IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate (CID 10065161) is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate?
The canonical SMILES for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate is CC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)Cc1ccccc1.
What is the InChIKey of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate?
The InChIKey is CIRITGBVSKUMAF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-15(2,3)21-14(17)16-13(11-20-22(4,18)19)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,16,17)/t13-/m0/s1.
What are the key properties of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate?
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate has a molecular weight of 329.42 g/mol, XLogP of 2.10, 6 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]-3-phenylpropyl] methanesulfonate is sourced from PubChem (CID 10065161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).