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

C28H34N2O8S — CID 69200870

IUPAC2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid
SMILESCc1cc(-c2ccc(OCC(=O)O)cc2)cc(C)c1OCCN[C@@H](C)[C@@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C28H34N2O8S/c1-17-13-22(20-5-8-23(9-6-20)38-16-26(32)33)14-18(2)28(17)37-12-11-29-19(3)27(34)21-7-10-25(31)24(15-21)30-39(4,35)36/h5-10,13-15,19,27,29-31,34H,11-12,16H2,1-4H3,(H,32,33)/t19-,27+/m0/s1
InChIKeyXCXQSDFUYFMWMW-UZTOHYMASA-N
MW558.65 g/mol
LogP3.60
Rot. Bonds13

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

2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid (PubChem CID 69200870) has the molecular formula C28H34N2O8S and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid
PubChem CID69200870
Molecular FormulaC28H34N2O8S
Molecular Weight558.65 g/mol
Exact Mass558.20
IUPAC Name2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid
SMILESCc1cc(-c2ccc(OCC(=O)O)cc2)cc(C)c1OCCN[C@@H](C)[C@@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C28H34N2O8S/c1-17-13-22(20-5-8-23(9-6-20)38-16-26(32)33)14-18(2)28(17)37-12-11-29-19(3)27(34)21-7-10-25(31)24(15-21)30-39(4,35)36/h5-10,13-15,19,27,29-31,34H,11-12,16H2,1-4H3,(H,32,33)/t19-,27+/m0/s1
InChIKeyXCXQSDFUYFMWMW-UZTOHYMASA-N
XLogP3.60
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid (CID 69200870) is 2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid is Cc1cc(-c2ccc(OCC(=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 2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid?
The InChIKey is XCXQSDFUYFMWMW-UZTOHYMASA-N. The full InChI is InChI=1S/C28H34N2O8S/c1-17-13-22(20-5-8-23(9-6-20)38-16-26(32)33)14-18(2)28(17)37-12-11-29-19(3)27(34)21-7-10-25(31)24(15-21)30-39(4,35)36/h5-10,13-15,19,27,29-31,34H,11-12,16H2,1-4H3,(H,32,33)/t19-,27+/m0/s1.
What are the key properties of 2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid?
2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid has a molecular weight of 558.65 g/mol, XLogP of 3.60, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid is sourced from PubChem (CID 69200870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).