[(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate

C27H37NO8S — CID 67170950

IUPAC[(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(CC[C@H](C)OC(=O)CO[C@@H]3CCOC3)cc2O)cc1
InChIInChI=1S/C27H37NO8S/c1-19(2)16-28(37(31,32)24-10-8-22(33-4)9-11-24)25-12-7-21(15-26(25)29)6-5-20(3)36-27(30)18-35-23-13-14-34-17-23/h7-12,15,19-20,23,29H,5-6,13-14,16-18H2,1-4H3/t20-,23+/m0/s1
InChIKeyZHGGPWRVAQBZTK-NZQKXSOJSA-N
MW535.66 g/mol
LogP3.92
Rot. Bonds13

About [(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate

[(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate (PubChem CID 67170950) has the molecular formula C27H37NO8S and a molecular weight of 535.66 g/mol. Its IUPAC name is [(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate.

Molecular Properties

Compound Name[(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate
PubChem CID67170950
Molecular FormulaC27H37NO8S
Molecular Weight535.66 g/mol
Exact Mass535.22
IUPAC Name[(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(CC[C@H](C)OC(=O)CO[C@@H]3CCOC3)cc2O)cc1
InChIInChI=1S/C27H37NO8S/c1-19(2)16-28(37(31,32)24-10-8-22(33-4)9-11-24)25-12-7-21(15-26(25)29)6-5-20(3)36-27(30)18-35-23-13-14-34-17-23/h7-12,15,19-20,23,29H,5-6,13-14,16-18H2,1-4H3/t20-,23+/m0/s1
InChIKeyZHGGPWRVAQBZTK-NZQKXSOJSA-N
XLogP3.92
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate
CID 118871984
3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide
CID 67172021
[(3R)-oxolan-3-yl] N-[(2S,3R)-1-(4-butoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 70930685
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide
CID 75986261
4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid
CID 123706151
[(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 155544437
oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 16729860
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide
CID 53237999
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-(oxolan-3-yloxy)benzamide
CID 75986029
[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937
[(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate
CID 11047928
N-[(3-methylphenyl)methyl]-2-[(3S)-oxolan-3-yl]oxy-N-propan-2-ylacetamide
CID 166323814

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate?
The IUPAC name of [(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate (CID 67170950) is [(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate.
What is the SMILES notation for [(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate?
The canonical SMILES for [(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate is COc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(CC[C@H](C)OC(=O)CO[C@@H]3CCOC3)cc2O)cc1.
What is the InChIKey of [(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate?
The InChIKey is ZHGGPWRVAQBZTK-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H37NO8S/c1-19(2)16-28(37(31,32)24-10-8-22(33-4)9-11-24)25-12-7-21(15-26(25)29)6-5-20(3)36-27(30)18-35-23-13-14-34-17-23/h7-12,15,19-20,23,29H,5-6,13-14,16-18H2,1-4H3/t20-,23+/m0/s1.
What are the key properties of [(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate?
[(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate has a molecular weight of 535.66 g/mol, XLogP of 3.92, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate is sourced from PubChem (CID 67170950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).