methyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H23NO7S — CID 7009424

IUPACmethyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO7S/c1-11-6-8-12(9-7-11)25(20,21)23-10-13(14(18)22-5)17-15(19)24-16(2,3)4/h6-9,13H,10H2,1-5H3,(H,17,19)/t13-/m0/s1
InChIKeyVVBLIPVUGGNLGW-ZDUSSCGKSA-N
MW373.43 g/mol
LogP1.77
Rot. Bonds6

About methyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 7009424) has the molecular formula C16H23NO7S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID7009424
Molecular FormulaC16H23NO7S
Molecular Weight373.43 g/mol
Exact Mass373.12
IUPAC Namemethyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO7S/c1-11-6-8-12(9-7-11)25(20,21)23-10-13(14(18)22-5)17-15(19)24-16(2,3)4/h6-9,13H,10H2,1-5H3,(H,17,19)/t13-/m0/s1
InChIKeyVVBLIPVUGGNLGW-ZDUSSCGKSA-N
XLogP1.77
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.77
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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Related Compounds

tert-butyl N-{2-[(4-methylbenzenesulfonyl)oxy]ethyl}carbamate
CID 10781634
Carbamic acid, ethyl-, diester with methyliminodiethanol, tosylate
CID 33951
(2-Oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzene-1-sulfonate
CID 14456891
Benzyl N-(tert-butoxycarbonyl)-O-(4-methylbenzene-1-sulfonyl)-L-serinate
CID 15728412
Boc-D-Ser(Tos)-O-Bzl
CID 15728413
2-Tert-butoxycarbonylamino-3-(toluene-4-sulfonyloxy)-propionic acid methyl ester
CID 2818162
Methyl 2-{[(benzyloxy)carbonyl]amino}-3-[(4-methylbenzenesulfonyl)oxy]propanoate
CID 562227
Z-Ser(Tos)-Ome
CID 7019803
(S)-(2-oxooxazolidin-4-yl)methyl 4-methylbenzenesulfonate
CID 11032956
4-methyl-N-[(4S,7Z,9R,10S,15Z,17S)-4,9,17-trimethyl-2,5,13-trioxo-1,12-dioxa-3-azacyclooctadeca-7,15-dien-10-yl]benzenesulfonamide
CID 16758295
D-Serine, N-[(1,1-dimethylethoxy)carbonyl]-, phenylmethyl ester, 4-methylbenzenesulfonate (ester) (9CI)
CID 2818119
O-p-toluenesulfonyll-N-acetylserine, methyl ester
CID 563030

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 7009424) is methyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is VVBLIPVUGGNLGW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO7S/c1-11-6-8-12(9-7-11)25(20,21)23-10-13(14(18)22-5)17-15(19)24-16(2,3)4/h6-9,13H,10H2,1-5H3,(H,17,19)/t13-/m0/s1.
What are the key properties of methyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 373.43 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 7009424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).