tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate

C21H27NO4S — CID 101080145

IUPACtert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate
SMILESCc1ccc(S(=O)C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H27NO4S/c1-15-10-12-17(13-11-15)27(25)14-18(23)19(16-8-6-5-7-9-16)22-20(24)26-21(2,3)4/h5-13,18-19,23H,14H2,1-4H3,(H,22,24)/t18-,19-,27?/m1/s1
InChIKeyHJKNTPBYKTWTIM-RRKGKTDMSA-N
MW389.52 g/mol
LogP3.73
Rot. Bonds6

About tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate

tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate (PubChem CID 101080145) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate
PubChem CID101080145
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Nametert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate
SMILESCc1ccc(S(=O)C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H27NO4S/c1-15-10-12-17(13-11-15)27(25)14-18(23)19(16-8-6-5-7-9-16)22-20(24)26-21(2,3)4/h5-13,18-19,23H,14H2,1-4H3,(H,22,24)/t18-,19-,27?/m1/s1
InChIKeyHJKNTPBYKTWTIM-RRKGKTDMSA-N
XLogP3.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate
CID 102396655
tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate
CID 11069210
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate
CID 45073699
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
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate
CID 11303314

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate (CID 101080145) is tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate is Cc1ccc(S(=O)C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate?
The InChIKey is HJKNTPBYKTWTIM-RRKGKTDMSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-15-10-12-17(13-11-15)27(25)14-18(23)19(16-8-6-5-7-9-16)22-20(24)26-21(2,3)4/h5-13,18-19,23H,14H2,1-4H3,(H,22,24)/t18-,19-,27?/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate?
tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate has a molecular weight of 389.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate is sourced from PubChem (CID 101080145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).