2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid

C24H33N3O5S2 — CID 155025239

About 2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid

2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid (PubChem CID 155025239) has the molecular formula C24H33N3O5S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid
• PubChem CID: 155025239
• Molecular Formula: C24H33N3O5S2
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.19
• IUPAC Name: 2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid
• SMILES: CCCC[C@@]1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(N)C(=O)O)cc2S(=O)(=O)N1
• InChI: InChI=1S/C24H33N3O5S2/c1-4-6-12-24(5-2)16-27(17-10-8-7-9-11-17)19-13-21(33-3)20(32-15-18(25)23(28)29)14-22(19)34(30,31)26-24/h7-11,13-14,18,26H,4-6,12,15-16,25H2,1-3H3,(H,28,29)/t18?,24-/m0/s1
• InChIKey: OBUOYEZGJYIMHD-LUTIACGYSA-N
• XLogP: 3.97
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid?

The IUPAC name of 2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid (CID 155025239) is 2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid.

What is the SMILES notation for 2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid?

The canonical SMILES for 2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid is CCCC[C@@]1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(N)C(=O)O)cc2S(=O)(=O)N1.

What is the InChIKey of 2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid?

The InChIKey is OBUOYEZGJYIMHD-LUTIACGYSA-N. The full InChI is InChI=1S/C24H33N3O5S2/c1-4-6-12-24(5-2)16-27(17-10-8-7-9-11-17)19-13-21(33-3)20(32-15-18(25)23(28)29)14-22(19)34(30,31)26-24/h7-11,13-14,18,26H,4-6,12,15-16,25H2,1-3H3,(H,28,29)/t18?,24-/m0/s1.

What are the key properties of 2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid?

2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid has a molecular weight of 507.68 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 155025239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).