benzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate

C22H27NO5S — CID 10764438

IUPACbenzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)[C@H]1OS(=O)O[C@@H]1CCc1ccccc1
InChIInChI=1S/C22H27NO5S/c1-16(2)20(23-22(24)26-15-18-11-7-4-8-12-18)21-19(27-29(25)28-21)14-13-17-9-5-3-6-10-17/h3-12,16,19-21H,13-15H2,1-2H3,(H,23,24)/t19-,20+,21+,29?/m1/s1
InChIKeyXPFXUJDTBLEVOK-UNIBQFIFSA-N
MW417.53 g/mol
LogP3.93
Rot. Bonds8

About benzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate

benzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate (PubChem CID 10764438) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is benzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate
PubChem CID10764438
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Namebenzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)[C@H]1OS(=O)O[C@@H]1CCc1ccccc1
InChIInChI=1S/C22H27NO5S/c1-16(2)20(23-22(24)26-15-18-11-7-4-8-12-18)21-19(27-29(25)28-21)14-13-17-9-5-3-6-10-17/h3-12,16,19-21H,13-15H2,1-2H3,(H,23,24)/t19-,20+,21+,29?/m1/s1
InChIKeyXPFXUJDTBLEVOK-UNIBQFIFSA-N
XLogP3.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate
CID 139650639
[(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 11112385
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate
CID 10368186
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid
CID 21325852
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate (CID 10764438) is benzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)[C@H]1OS(=O)O[C@@H]1CCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate?
The InChIKey is XPFXUJDTBLEVOK-UNIBQFIFSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-16(2)20(23-22(24)26-15-18-11-7-4-8-12-18)21-19(27-29(25)28-21)14-13-17-9-5-3-6-10-17/h3-12,16,19-21H,13-15H2,1-2H3,(H,23,24)/t19-,20+,21+,29?/m1/s1.
What are the key properties of benzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate?
benzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate has a molecular weight of 417.53 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate is sourced from PubChem (CID 10764438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).