2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid

C20H26N2O8S — CID 19073140

IUPAC2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid
SMILESCOc1ccc(C(CNCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)O)cc1OC
InChIInChI=1S/C20H26N2O8S/c1-29-18-7-5-12(9-19(18)30-2)14(20(25)26)10-21-11-17(24)13-4-6-16(23)15(8-13)22-31(3,27)28/h4-9,14,17,21-24H,10-11H2,1-3H3,(H,25,26)
InChIKeyOOWGUJLWFFLZDK-UHFFFAOYSA-N
MW454.50 g/mol
LogP1.27
Rot. Bonds11

About 2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid

2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid (PubChem CID 19073140) has the molecular formula C20H26N2O8S and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid
PubChem CID19073140
Molecular FormulaC20H26N2O8S
Molecular Weight454.50 g/mol
Exact Mass454.14
IUPAC Name2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid
SMILESCOc1ccc(C(CNCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)O)cc1OC
InChIInChI=1S/C20H26N2O8S/c1-29-18-7-5-12(9-19(18)30-2)14(20(25)26)10-21-11-17(24)13-4-6-16(23)15(8-13)22-31(3,27)28/h4-9,14,17,21-24H,10-11H2,1-3H3,(H,25,26)
InChIKeyOOWGUJLWFFLZDK-UHFFFAOYSA-N
XLogP1.27
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 69330076
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid
CID 69201569
N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 21438072
4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoic acid
CID 23134344
N-[2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]ethyl]acetamide
CID 82314341
2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82314338
2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid
CID 172685651
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134181
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69102642
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,5-dimethylphenyl]benzoic acid
CID 69202175
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134227
N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 22960443

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid (CID 19073140) is 2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid is COc1ccc(C(CNCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid?
The InChIKey is OOWGUJLWFFLZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O8S/c1-29-18-7-5-12(9-19(18)30-2)14(20(25)26)10-21-11-17(24)13-4-6-16(23)15(8-13)22-31(3,27)28/h4-9,14,17,21-24H,10-11H2,1-3H3,(H,25,26).
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid?
2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid has a molecular weight of 454.50 g/mol, XLogP of 1.27, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid is sourced from PubChem (CID 19073140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).