3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid

C25H33NO6S2 — CID 155025323

IUPAC3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid
SMILESCCCC[C@]1(C)CN(c2ccccc2)c2cc(SC)c(OCC(C)(O)C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C25H33NO6S2/c1-5-6-12-24(2)15-26(18-10-8-7-9-11-18)19-13-21(33-4)20(14-22(19)34(30,31)17-24)32-16-25(3,29)23(27)28/h7-11,13-14,29H,5-6,12,15-17H2,1-4H3,(H,27,28)/t24-,25?/m1/s1
InChIKeyKUUBSIRGCKJSMA-IKOFQBKESA-N
MW507.67 g/mol
LogP4.74
Rot. Bonds9

About 3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid

3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid (PubChem CID 155025323) has the molecular formula C25H33NO6S2 and a molecular weight of 507.67 g/mol. Its IUPAC name is 3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid
PubChem CID155025323
Molecular FormulaC25H33NO6S2
Molecular Weight507.67 g/mol
Exact Mass507.17
IUPAC Name3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid
SMILESCCCC[C@]1(C)CN(c2ccccc2)c2cc(SC)c(OCC(C)(O)C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C25H33NO6S2/c1-5-6-12-24(2)15-26(18-10-8-7-9-11-18)19-13-21(33-4)20(14-22(19)34(30,31)17-24)32-16-25(3,29)23(27)28/h7-11,13-14,29H,5-6,12,15-17H2,1-4H3,(H,27,28)/t24-,25?/m1/s1
InChIKeyKUUBSIRGCKJSMA-IKOFQBKESA-N
XLogP4.74
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.67
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid (CID 155025323) is 3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid is CCCC[C@]1(C)CN(c2ccccc2)c2cc(SC)c(OCC(C)(O)C(=O)O)cc2S(=O)(=O)C1.
What is the InChIKey of 3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is KUUBSIRGCKJSMA-IKOFQBKESA-N. The full InChI is InChI=1S/C25H33NO6S2/c1-5-6-12-24(2)15-26(18-10-8-7-9-11-18)19-13-21(33-4)20(14-22(19)34(30,31)17-24)32-16-25(3,29)23(27)28/h7-11,13-14,29H,5-6,12,15-17H2,1-4H3,(H,27,28)/t24-,25?/m1/s1.
What are the key properties of 3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid?
3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 507.67 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 155025323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).