(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

C25H33NO6S2 — CID 154618705

About (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

(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 (PubChem CID 154618705) has the molecular formula C25H33NO6S2 and a molecular weight of 507.67 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 154618705
• Molecular Formula: C25H33NO6S2
• Molecular Weight: 507.67 g/mol
• Exact Mass: 507.17
• IUPAC Name: (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
• SMILES: CCCC[C@@]1(CC)CN(c2ccccc2)c2cc(SC)c(OC[C@H](O)C(=O)O)cc2S(=O)(=O)C1
• InChI: InChI=1S/C25H33NO6S2/c1-4-6-12-25(5-2)16-26(18-10-8-7-9-11-18)19-13-22(33-3)21(32-15-20(27)24(28)29)14-23(19)34(30,31)17-25/h7-11,13-14,20,27H,4-6,12,15-17H2,1-3H3,(H,28,29)/t20-,25-/m0/s1
• InChIKey: NLTLXNCULYVMTC-CPJSRVTESA-N
• XLogP: 4.74
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCC[C@@]1(CC)CN(c2ccccc2)c2cc(SC)c(OC[C@H](O)C(=O)O)cc2S(=O)(=O)C1.

What is the InChIKey of (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?

The InChIKey is NLTLXNCULYVMTC-CPJSRVTESA-N. The full InChI is InChI=1S/C25H33NO6S2/c1-4-6-12-25(5-2)16-26(18-10-8-7-9-11-18)19-13-22(33-3)21(32-15-20(27)24(28)29)14-23(19)34(30,31)17-25/h7-11,13-14,20,27H,4-6,12,15-17H2,1-3H3,(H,28,29)/t20-,25-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 507.67 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 154618705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).