[(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate

C21H24BrNO6S — CID 23808165

IUPAC[(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
SMILESO=C(CS)OCCC[C@@H](OC(=O)Nc1ccc(Br)cc1)c1cccc(OCCO)c1
InChIInChI=1S/C21H24BrNO6S/c22-16-6-8-17(9-7-16)23-21(26)29-19(5-2-11-28-20(25)14-30)15-3-1-4-18(13-15)27-12-10-24/h1,3-4,6-9,13,19,24,30H,2,5,10-12,14H2,(H,23,26)/t19-/m1/s1
InChIKeyJVHKSMIZWXRSTC-LJQANCHMSA-N
MW498.40 g/mol
LogP4.36
Rot. Bonds11

About [(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate

[(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate (PubChem CID 23808165) has the molecular formula C21H24BrNO6S and a molecular weight of 498.40 g/mol. Its IUPAC name is [(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
PubChem CID23808165
Molecular FormulaC21H24BrNO6S
Molecular Weight498.40 g/mol
Exact Mass497.05
IUPAC Name[(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
SMILESO=C(CS)OCCC[C@@H](OC(=O)Nc1ccc(Br)cc1)c1cccc(OCCO)c1
InChIInChI=1S/C21H24BrNO6S/c22-16-6-8-17(9-7-16)23-21(26)29-19(5-2-11-28-20(25)14-30)15-3-1-4-18(13-15)27-12-10-24/h1,3-4,6-9,13,19,24,30H,2,5,10-12,14H2,(H,23,26)/t19-/m1/s1
InChIKeyJVHKSMIZWXRSTC-LJQANCHMSA-N
XLogP4.36
TPSA94.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
CID 23750076
[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836803
[(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23808124
[(4R)-4-(3,5-dibromo-2-hydroxyphenyl)-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23892491
[(E,1S)-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23976867
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23920961
(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23920927
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23892902
[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-phenylcarbamate
CID 23808265
[(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23808125
[(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23836771
[(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23779131

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate?
The IUPAC name of [(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate (CID 23808165) is [(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate.
What is the SMILES notation for [(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate?
The canonical SMILES for [(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate is O=C(CS)OCCC[C@@H](OC(=O)Nc1ccc(Br)cc1)c1cccc(OCCO)c1.
What is the InChIKey of [(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate?
The InChIKey is JVHKSMIZWXRSTC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24BrNO6S/c22-16-6-8-17(9-7-16)23-21(26)29-19(5-2-11-28-20(25)14-30)15-3-1-4-18(13-15)27-12-10-24/h1,3-4,6-9,13,19,24,30H,2,5,10-12,14H2,(H,23,26)/t19-/m1/s1.
What are the key properties of [(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate?
[(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate has a molecular weight of 498.40 g/mol, XLogP of 4.36, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate is sourced from PubChem (CID 23808165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).