methyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate

C20H25NO4S — CID 11360868

IUPACmethyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate
SMILESCOC(=O)N([C@@H](c1ccccc1)[C@H](O)c1ccccc1)[S@@](=O)C(C)(C)C
InChIInChI=1S/C20H25NO4S/c1-20(2,3)26(24)21(19(23)25-4)17(15-11-7-5-8-12-15)18(22)16-13-9-6-10-14-16/h5-14,17-18,22H,1-4H3/t17-,18+,26-/m0/s1
InChIKeyVDQPZYFRXGBMNG-DFXHWTJYSA-N
MW375.49 g/mol
LogP3.99
Rot. Bonds5

About methyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate

methyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate (PubChem CID 11360868) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate
PubChem CID11360868
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namemethyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate
SMILESCOC(=O)N([C@@H](c1ccccc1)[C@H](O)c1ccccc1)[S@@](=O)C(C)(C)C
InChIInChI=1S/C20H25NO4S/c1-20(2,3)26(24)21(19(23)25-4)17(15-11-7-5-8-12-15)18(22)16-13-9-6-10-14-16/h5-14,17-18,22H,1-4H3/t17-,18+,26-/m0/s1
InChIKeyVDQPZYFRXGBMNG-DFXHWTJYSA-N
XLogP3.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate with MolForge

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Related Compounds

CID 100998329
CID 100998329
tert-butyl N-[2-[(2-hydroxy-1,2-diphenylethyl)-methylamino]-2-oxoethyl]carbamate
CID 123313324
[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl] N,N-diethylcarbamate
CID 101353525
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylnitrous amide
CID 52937623
methyl N-ethyl-N-[(1R)-1-phenylpropyl]carbamate
CID 143937695
(2R)-2-[ethyl(methoxycarbonyl)amino]-2-phenylacetic acid
CID 67681844
(2R)-2-[amino(methyl)amino]-1,2-diphenylethanol;(Z)-but-2-enedioic acid
CID 161238687
2-[2-hydroxyethyl(methyl)amino]-1,2-diphenylethanol
CID 14391199
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
(1R,2S)-2-methoxy-4,4-dimethyl-3-methylidene-1-phenylpentan-1-ol
CID 10879069
(2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-phenylbutanamide
CID 134544444

Frequently Asked Questions

What is the IUPAC name of methyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate?
The IUPAC name of methyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate (CID 11360868) is methyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate.
What is the SMILES notation for methyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate?
The canonical SMILES for methyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate is COC(=O)N([C@@H](c1ccccc1)[C@H](O)c1ccccc1)[S@@](=O)C(C)(C)C.
What is the InChIKey of methyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate?
The InChIKey is VDQPZYFRXGBMNG-DFXHWTJYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-20(2,3)26(24)21(19(23)25-4)17(15-11-7-5-8-12-15)18(22)16-13-9-6-10-14-16/h5-14,17-18,22H,1-4H3/t17-,18+,26-/m0/s1.
What are the key properties of methyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate?
methyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate has a molecular weight of 375.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(S)-tert-butylsulfinyl]-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamate is sourced from PubChem (CID 11360868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).