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

C21H29NO8S — CID 23930781

IUPAC(2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](C3CCC3)C=C(C(=O)O)O2)cc1
InChIInChI=1S/C21H29NO8S/c1-28-17-5-7-18(8-6-17)31(26,27)22(9-11-23)10-12-29-20-14-16(15-3-2-4-15)13-19(30-20)21(24)25/h5-8,13,15-16,20,23H,2-4,9-12,14H2,1H3,(H,24,25)/t16-,20+/m1/s1
InChIKeyXDXMTFNCPPPMQS-UZLBHIALSA-N
MW455.53 g/mol
LogP1.83
Rot. Bonds11

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

(2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 23930781) has the molecular formula C21H29NO8S and a molecular weight of 455.53 g/mol. Its IUPAC name is (2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID23930781
Molecular FormulaC21H29NO8S
Molecular Weight455.53 g/mol
Exact Mass455.16
IUPAC Name(2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](C3CCC3)C=C(C(=O)O)O2)cc1
InChIInChI=1S/C21H29NO8S/c1-28-17-5-7-18(8-6-17)31(26,27)22(9-11-23)10-12-29-20-14-16(15-3-2-4-15)13-19(30-20)21(24)25/h5-8,13,15-16,20,23H,2-4,9-12,14H2,1H3,(H,24,25)/t16-,20+/m1/s1
InChIKeyXDXMTFNCPPPMQS-UZLBHIALSA-N
XLogP1.83
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 23930781) is (2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](C3CCC3)C=C(C(=O)O)O2)cc1.
What is the InChIKey of (2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is XDXMTFNCPPPMQS-UZLBHIALSA-N. The full InChI is InChI=1S/C21H29NO8S/c1-28-17-5-7-18(8-6-17)31(26,27)22(9-11-23)10-12-29-20-14-16(15-3-2-4-15)13-19(30-20)21(24)25/h5-8,13,15-16,20,23H,2-4,9-12,14H2,1H3,(H,24,25)/t16-,20+/m1/s1.
What are the key properties of (2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 455.53 g/mol, XLogP of 1.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 23930781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).