2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid

C26H32N2O7S — CID 70037898

IUPAC2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N(C)C(C)(C(=O)O)c2ccc(OCCN3CCOCC3)cc2)cc1
InChIInChI=1S/C26H32N2O7S/c1-4-5-17-34-23-10-12-24(13-11-23)36(31,32)27(3)26(2,25(29)30)21-6-8-22(9-7-21)35-20-16-28-14-18-33-19-15-28/h6-13H,14-20H2,1-3H3,(H,29,30)
InChIKeyGCDNJCNAGTXFBI-UHFFFAOYSA-N
MW516.62 g/mol
LogP2.42
Rot. Bonds11

About 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid

2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid (PubChem CID 70037898) has the molecular formula C26H32N2O7S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid
PubChem CID70037898
Molecular FormulaC26H32N2O7S
Molecular Weight516.62 g/mol
Exact Mass516.19
IUPAC Name2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N(C)C(C)(C(=O)O)c2ccc(OCCN3CCOCC3)cc2)cc1
InChIInChI=1S/C26H32N2O7S/c1-4-5-17-34-23-10-12-24(13-11-23)36(31,32)27(3)26(2,25(29)30)21-6-8-22(9-7-21)35-20-16-28-14-18-33-19-15-28/h6-13H,14-20H2,1-3H3,(H,29,30)
InChIKeyGCDNJCNAGTXFBI-UHFFFAOYSA-N
XLogP2.42
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid with MolForge

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Related Compounds

2-(4-Methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2790842
(R)-3-methyl-2-(4''-((4-(morpholinomethyl)phenoxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 44575090
2-(4-Ethoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2793683
2-[(4-Methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 627393
2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 11948050
2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 66878263
6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 66878886
2-[4-(4-Fluorophenoxy)benzenesulfonyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 66879075
2-[4-(4-Fluorophenoxy)benzenesulfonyl]-6-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 66879432
Methyl 6-(2-diethylaminoethoxy)-2-[4-(4-fluorophenoxy)benzenesulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 68679178
Methyl 2-[4-(4-fluorophenoxy)benzenesulfonyl]-6-(2-methoxyethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 68679179
Methyl 2-[4-(4-fluorophenoxy)-benzenesulfonyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 68679430

Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid?
The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid (CID 70037898) is 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)N(C)C(C)(C(=O)O)c2ccc(OCCN3CCOCC3)cc2)cc1.
What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid?
The InChIKey is GCDNJCNAGTXFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O7S/c1-4-5-17-34-23-10-12-24(13-11-23)36(31,32)27(3)26(2,25(29)30)21-6-8-22(9-7-21)35-20-16-28-14-18-33-19-15-28/h6-13H,14-20H2,1-3H3,(H,29,30).
What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid?
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid has a molecular weight of 516.62 g/mol, XLogP of 2.42, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 70037898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).