3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid

C28H39NO4S2 — CID 154674016

IUPAC3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid
SMILESCCCCC1(CCCC)CSc2cc(OCC(OC)C(=O)O)c(SC)cc2N(c2ccccc2)C1
InChIInChI=1S/C28H39NO4S2/c1-5-7-14-28(15-8-6-2)19-29(21-12-10-9-11-13-21)22-16-26(34-4)23(17-25(22)35-20-28)33-18-24(32-3)27(30)31/h9-13,16-17,24H,5-8,14-15,18-20H2,1-4H3,(H,30,31)
InChIKeyYGWAQTDNROOKEW-UHFFFAOYSA-N
MW517.76 g/mol
LogP7.50
Rot. Bonds13

About 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid

3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid (PubChem CID 154674016) has the molecular formula C28H39NO4S2 and a molecular weight of 517.76 g/mol. Its IUPAC name is 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid
PubChem CID154674016
Molecular FormulaC28H39NO4S2
Molecular Weight517.76 g/mol
Exact Mass517.23
IUPAC Name3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid
SMILESCCCCC1(CCCC)CSc2cc(OCC(OC)C(=O)O)c(SC)cc2N(c2ccccc2)C1
InChIInChI=1S/C28H39NO4S2/c1-5-7-14-28(15-8-6-2)19-29(21-12-10-9-11-13-21)22-16-26(34-4)23(17-25(22)35-20-28)33-18-24(32-3)27(30)31/h9-13,16-17,24H,5-8,14-15,18-20H2,1-4H3,(H,30,31)
InChIKeyYGWAQTDNROOKEW-UHFFFAOYSA-N
XLogP7.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid
CID 139478217
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154673983
3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid
CID 155025305
(2S)-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid
CID 154618705
dimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate
CID 142147917
3-[[(3R)-3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-methoxypropanoic acid
CID 166153124
methyl 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoate
CID 154618738
3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane
CID 153372058
2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154673981
3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154674002
methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate
CID 155025356
(E)-3-[[3,3-dibutyl-5-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
CID 146271914

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid?
The IUPAC name of 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid (CID 154674016) is 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid is CCCCC1(CCCC)CSc2cc(OCC(OC)C(=O)O)c(SC)cc2N(c2ccccc2)C1.
What is the InChIKey of 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid?
The InChIKey is YGWAQTDNROOKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO4S2/c1-5-7-14-28(15-8-6-2)19-29(21-12-10-9-11-13-21)22-16-26(34-4)23(17-25(22)35-20-28)33-18-24(32-3)27(30)31/h9-13,16-17,24H,5-8,14-15,18-20H2,1-4H3,(H,30,31).
What are the key properties of 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid?
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid has a molecular weight of 517.76 g/mol, XLogP of 7.50, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid is sourced from PubChem (CID 154674016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).