4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid

C27H32N2O7S — CID 69201083

IUPAC4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C27H32N2O7S/c1-16-13-22(19-5-7-20(8-6-19)27(32)33)14-17(2)26(16)36-12-11-28-18(3)25(31)21-9-10-24(30)23(15-21)29-37(4,34)35/h5-10,13-15,18,25,28-31H,11-12H2,1-4H3,(H,32,33)/t18-,25-/m0/s1
InChIKeyVSUIFMMGBRPWEO-BVZFJXPGSA-N
MW528.63 g/mol
LogP3.84
Rot. Bonds11

About 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid

4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid (PubChem CID 69201083) has the molecular formula C27H32N2O7S and a molecular weight of 528.63 g/mol. Its IUPAC name is 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid
PubChem CID69201083
Molecular FormulaC27H32N2O7S
Molecular Weight528.63 g/mol
Exact Mass528.19
IUPAC Name4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C27H32N2O7S/c1-16-13-22(19-5-7-20(8-6-19)27(32)33)14-17(2)26(16)36-12-11-28-18(3)25(31)21-9-10-24(30)23(15-21)29-37(4,34)35/h5-10,13-15,18,25,28-31H,11-12H2,1-4H3,(H,32,33)/t18-,25-/m0/s1
InChIKeyVSUIFMMGBRPWEO-BVZFJXPGSA-N
XLogP3.84
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid?
The IUPAC name of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid (CID 69201083) is 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid is Cc1cc(-c2ccc(C(=O)O)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid?
The InChIKey is VSUIFMMGBRPWEO-BVZFJXPGSA-N. The full InChI is InChI=1S/C27H32N2O7S/c1-16-13-22(19-5-7-20(8-6-19)27(32)33)14-17(2)26(16)36-12-11-28-18(3)25(31)21-9-10-24(30)23(15-21)29-37(4,34)35/h5-10,13-15,18,25,28-31H,11-12H2,1-4H3,(H,32,33)/t18-,25-/m0/s1.
What are the key properties of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid?
4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid has a molecular weight of 528.63 g/mol, XLogP of 3.84, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid is sourced from PubChem (CID 69201083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).