[(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid

C30H36N2O7S — CID 69103749

IUPAC[(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
SMILESCC(C)Oc1cc(-c2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)O)cc2)ccc1C(=O)NS(=O)(=O)C(C)C
InChIInChI=1S/C30H36N2O7S/c1-20(2)39-28-18-25(14-15-26(28)29(34)31-40(37,38)21(3)4)23-12-10-22(11-13-23)16-17-32(30(35)36)19-27(33)24-8-6-5-7-9-24/h5-15,18,20-21,27,33H,16-17,19H2,1-4H3,(H,31,34)(H,35,36)/t27-/m0/s1
InChIKeyKGUBSPFHWUUJIJ-MHZLTWQESA-N
MW568.69 g/mol
LogP4.86
Rot. Bonds12

About [(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid

[(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid (PubChem CID 69103749) has the molecular formula C30H36N2O7S and a molecular weight of 568.69 g/mol. Its IUPAC name is [(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
PubChem CID69103749
Molecular FormulaC30H36N2O7S
Molecular Weight568.69 g/mol
Exact Mass568.22
IUPAC Name[(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
SMILESCC(C)Oc1cc(-c2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)O)cc2)ccc1C(=O)NS(=O)(=O)C(C)C
InChIInChI=1S/C30H36N2O7S/c1-20(2)39-28-18-25(14-15-26(28)29(34)31-40(37,38)21(3)4)23-12-10-22(11-13-23)16-17-32(30(35)36)19-27(33)24-8-6-5-7-9-24/h5-15,18,20-21,27,33H,16-17,19H2,1-4H3,(H,31,34)(H,35,36)/t27-/m0/s1
InChIKeyKGUBSPFHWUUJIJ-MHZLTWQESA-N
XLogP4.86
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid
CID 69103151
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide
CID 69103728
[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid
CID 67097952
[(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 69103127
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103273
[(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 69104045
tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91456200
[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 69102904
4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride
CID 69103748
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride
CID 69103515
[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 87695160
4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
CID 24894205

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
The IUPAC name of [(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid (CID 69103749) is [(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid.
What is the SMILES notation for [(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
The canonical SMILES for [(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid is CC(C)Oc1cc(-c2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)O)cc2)ccc1C(=O)NS(=O)(=O)C(C)C.
What is the InChIKey of [(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
The InChIKey is KGUBSPFHWUUJIJ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36N2O7S/c1-20(2)39-28-18-25(14-15-26(28)29(34)31-40(37,38)21(3)4)23-12-10-22(11-13-23)16-17-32(30(35)36)19-27(33)24-8-6-5-7-9-24/h5-15,18,20-21,27,33H,16-17,19H2,1-4H3,(H,31,34)(H,35,36)/t27-/m0/s1.
What are the key properties of [(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
[(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid has a molecular weight of 568.69 g/mol, XLogP of 4.86, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 69103749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).