(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C25H29NO10S — CID 6670647

IUPAC(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C25H29NO10S/c1-33-20-7-9-21(10-8-20)37(31,32)26(11-13-27)12-14-35-23-16-19(15-22(36-23)24(28)29)17-3-5-18(6-4-17)25(30)34-2/h3-10,15,19,23,27H,11-14,16H2,1-2H3,(H,28,29)/t19-,23+/m1/s1
InChIKeyQNXHNJLVJXSNOH-XXBNENTESA-N
MW535.57 g/mol
LogP1.98
Rot. Bonds12

About (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 6670647) has the molecular formula C25H29NO10S and a molecular weight of 535.57 g/mol. Its IUPAC name is (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID6670647
Molecular FormulaC25H29NO10S
Molecular Weight535.57 g/mol
Exact Mass535.15
IUPAC Name(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C25H29NO10S/c1-33-20-7-9-21(10-8-20)37(31,32)26(11-13-27)12-14-35-23-16-19(15-22(36-23)24(28)29)17-3-5-18(6-4-17)25(30)34-2/h3-10,15,19,23,27H,11-14,16H2,1-2H3,(H,28,29)/t19-,23+/m1/s1
InChIKeyQNXHNJLVJXSNOH-XXBNENTESA-N
XLogP1.98
TPSA148.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 6670647) is (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is COC(=O)c1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is QNXHNJLVJXSNOH-XXBNENTESA-N. The full InChI is InChI=1S/C25H29NO10S/c1-33-20-7-9-21(10-8-20)37(31,32)26(11-13-27)12-14-35-23-16-19(15-22(36-23)24(28)29)17-3-5-18(6-4-17)25(30)34-2/h3-10,15,19,23,27H,11-14,16H2,1-2H3,(H,28,29)/t19-,23+/m1/s1.
What are the key properties of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 535.57 g/mol, XLogP of 1.98, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 6670647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).