[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate

C22H23IN2O6S — CID 23948497

IUPAC[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate
SMILESCCO[C@H](CCOC(=O)CS)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1cc(I)ccc1O
InChIInChI=1S/C22H23IN2O6S/c1-2-29-19(9-10-30-20(27)13-32)21(17-11-15(23)5-8-18(17)26)31-22(28)25-16-6-3-14(12-24)4-7-16/h3-8,11,19,21,26,32H,2,9-10,13H2,1H3,(H,25,28)/t19-,21-/m1/s1
InChIKeyJWESXXZYFBOTDN-TZIWHRDSSA-N
MW570.41 g/mol
LogP4.43
Rot. Bonds10

About [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate

[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate (PubChem CID 23948497) has the molecular formula C22H23IN2O6S and a molecular weight of 570.41 g/mol. Its IUPAC name is [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate
PubChem CID23948497
Molecular FormulaC22H23IN2O6S
Molecular Weight570.41 g/mol
Exact Mass570.03
IUPAC Name[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate
SMILESCCO[C@H](CCOC(=O)CS)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1cc(I)ccc1O
InChIInChI=1S/C22H23IN2O6S/c1-2-29-19(9-10-30-20(27)13-32)21(17-11-15(23)5-8-18(17)26)31-22(28)25-16-6-3-14(12-24)4-7-16/h3-8,11,19,21,26,32H,2,9-10,13H2,1H3,(H,25,28)/t19-,21-/m1/s1
InChIKeyJWESXXZYFBOTDN-TZIWHRDSSA-N
XLogP4.43
TPSA117.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.41
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate with MolForge

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Related Compounds

[(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
CID 23921129
[(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836540
[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxyphenyl)-3-methoxybutyl] 2-sulfanylacetate
CID 23864916
[(3S,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(2-hydroxy-5-iodophenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23778901
[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920657
[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23948489
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
CID 23920831
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920680
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23749547
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23749628
(E,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(2-hydroxy-5-iodophenyl)hept-2-enoic acid
CID 23892608
[(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23836365

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate?
The IUPAC name of [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate (CID 23948497) is [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate.
What is the SMILES notation for [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate?
The canonical SMILES for [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate is CCO[C@H](CCOC(=O)CS)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1cc(I)ccc1O.
What is the InChIKey of [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate?
The InChIKey is JWESXXZYFBOTDN-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H23IN2O6S/c1-2-29-19(9-10-30-20(27)13-32)21(17-11-15(23)5-8-18(17)26)31-22(28)25-16-6-3-14(12-24)4-7-16/h3-8,11,19,21,26,32H,2,9-10,13H2,1H3,(H,25,28)/t19-,21-/m1/s1.
What are the key properties of [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate?
[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate has a molecular weight of 570.41 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate is sourced from PubChem (CID 23948497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).