[(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid

C29H34N2O6S — CID 69103127

IUPAC[(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
SMILESCC(C)Cc1cc(-c2ccc(CCN(C[C@@H](O)c3ccccc3)C(=O)O)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C29H34N2O6S/c1-20(2)17-25-18-24(13-14-26(25)28(33)30-38(3,36)37)22-11-9-21(10-12-22)15-16-31(29(34)35)19-27(32)23-7-5-4-6-8-23/h4-14,18,20,27,32H,15-17,19H2,1-3H3,(H,30,33)(H,34,35)/t27-/m1/s1
InChIKeyGTHCWXWTBITZEP-HHHXNRCGSA-N
MW538.67 g/mol
LogP4.50
Rot. Bonds11

About [(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid

[(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid (PubChem CID 69103127) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
PubChem CID69103127
Molecular FormulaC29H34N2O6S
Molecular Weight538.67 g/mol
Exact Mass538.21
IUPAC Name[(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
SMILESCC(C)Cc1cc(-c2ccc(CCN(C[C@@H](O)c3ccccc3)C(=O)O)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C29H34N2O6S/c1-20(2)17-25-18-24(13-14-26(25)28(33)30-38(3,36)37)22-11-9-21(10-12-22)15-16-31(29(34)35)19-27(32)23-7-5-4-6-8-23/h4-14,18,20,27,32H,15-17,19H2,1-3H3,(H,30,33)(H,34,35)/t27-/m1/s1
InChIKeyGTHCWXWTBITZEP-HHHXNRCGSA-N
XLogP4.50
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid with MolForge

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Related Compounds

[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 69102904
[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 87695160
[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[3-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]propyl]carbamic acid
CID 69102819
[(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 69103749
2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid
CID 69103151
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate
CID 91370198
[(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 69104045
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide
CID 69103384
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride
CID 69103383
tert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate
CID 91581941
methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate
CID 24823129
2-ethylsulfanyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide
CID 69104339

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
The IUPAC name of [(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid (CID 69103127) is [(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid.
What is the SMILES notation for [(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
The canonical SMILES for [(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid is CC(C)Cc1cc(-c2ccc(CCN(C[C@@H](O)c3ccccc3)C(=O)O)cc2)ccc1C(=O)NS(C)(=O)=O.
What is the InChIKey of [(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
The InChIKey is GTHCWXWTBITZEP-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-20(2)17-25-18-24(13-14-26(25)28(33)30-38(3,36)37)22-11-9-21(10-12-22)15-16-31(29(34)35)19-27(32)23-7-5-4-6-8-23/h4-14,18,20,27,32H,15-17,19H2,1-3H3,(H,30,33)(H,34,35)/t27-/m1/s1.
What are the key properties of [(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
[(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid has a molecular weight of 538.67 g/mol, XLogP of 4.50, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 69103127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).