tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate

C20H25NO5S — CID 11069210

IUPACtert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@H](O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H25NO5S/c1-20(2,3)26-19(23)21-18(15-10-6-4-7-11-15)17(22)14-27(24,25)16-12-8-5-9-13-16/h4-13,17-18,22H,14H2,1-3H3,(H,21,23)/t17-,18+/m1/s1
InChIKeySUOCYODILVXMCN-MSOLQXFVSA-N
MW391.49 g/mol
LogP3.09
Rot. Bonds6

About tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate

tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate (PubChem CID 11069210) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate
PubChem CID11069210
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Nametert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@H](O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H25NO5S/c1-20(2,3)26-19(23)21-18(15-10-6-4-7-11-15)17(22)14-27(24,25)16-12-8-5-9-13-16/h4-13,17-18,22H,14H2,1-3H3,(H,21,23)/t17-,18+/m1/s1
InChIKeySUOCYODILVXMCN-MSOLQXFVSA-N
XLogP3.09
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate
CID 139815169
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56636219
tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate
CID 45073699
tert-butyl N-[(2R)-1-(benzenesulfonyl)pentan-2-yl]carbamate
CID 10592327
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815130
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate (CID 11069210) is tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@H](O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate?
The InChIKey is SUOCYODILVXMCN-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-20(2,3)26-19(23)21-18(15-10-6-4-7-11-15)17(22)14-27(24,25)16-12-8-5-9-13-16/h4-13,17-18,22H,14H2,1-3H3,(H,21,23)/t17-,18+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate?
tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate has a molecular weight of 391.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate is sourced from PubChem (CID 11069210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).