3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid

C25H34N2O3S — CID 154674002

IUPAC3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid
SMILESCCCCC1(CC)CSc2cc(OCCC(=O)O)c(NC)cc2N(c2ccccc2)C1
InChIInChI=1S/C25H34N2O3S/c1-4-6-13-25(5-2)17-27(19-10-8-7-9-11-19)21-15-20(26-3)22(16-23(21)31-18-25)30-14-12-24(28)29/h7-11,15-16,26H,4-6,12-14,17-18H2,1-3H3,(H,28,29)
InChIKeyHIRDRNZSWGMAHA-UHFFFAOYSA-N
MW442.63 g/mol
LogP6.41
Rot. Bonds10

About 3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid

3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid (PubChem CID 154674002) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid
PubChem CID154674002
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid
SMILESCCCCC1(CC)CSc2cc(OCCC(=O)O)c(NC)cc2N(c2ccccc2)C1
InChIInChI=1S/C25H34N2O3S/c1-4-6-13-25(5-2)17-27(19-10-8-7-9-11-19)21-15-20(26-3)22(16-23(21)31-18-25)30-14-12-24(28)29/h7-11,15-16,26H,4-6,12-14,17-18H2,1-3H3,(H,28,29)
InChIKeyHIRDRNZSWGMAHA-UHFFFAOYSA-N
XLogP6.41
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid with MolForge

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Related Compounds

3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154673983
3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154618684
3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane
CID 153372058
2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid
CID 139478217
3-[[(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154618750
3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 155025289
3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 155054465
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid
CID 154674016
(Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146271750
methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate
CID 170712109
(2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid
CID 89363412
methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate
CID 170712102

Frequently Asked Questions

What is the IUPAC name of 3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid?
The IUPAC name of 3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid (CID 154674002) is 3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid is CCCCC1(CC)CSc2cc(OCCC(=O)O)c(NC)cc2N(c2ccccc2)C1.
What is the InChIKey of 3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid?
The InChIKey is HIRDRNZSWGMAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-4-6-13-25(5-2)17-27(19-10-8-7-9-11-19)21-15-20(26-3)22(16-23(21)31-18-25)30-14-12-24(28)29/h7-11,15-16,26H,4-6,12-14,17-18H2,1-3H3,(H,28,29).
What are the key properties of 3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid?
3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid has a molecular weight of 442.63 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 154674002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).