3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid

C17H17BrN2O4S — CID 126712977

IUPAC3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid
SMILESCN1c2ccccc2C(NCCC(=O)O)c2ccc(Br)cc2S1(=O)=O
InChIInChI=1S/C17H17BrN2O4S/c1-20-14-5-3-2-4-12(14)17(19-9-8-16(21)22)13-7-6-11(18)10-15(13)25(20,23)24/h2-7,10,17,19H,8-9H2,1H3,(H,21,22)
InChIKeyXISNGTCZDIAKAN-UHFFFAOYSA-N
MW425.30 g/mol
LogP2.74
Rot. Bonds4

About 3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid

3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid (PubChem CID 126712977) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is 3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid
PubChem CID126712977
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC Name3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid
SMILESCN1c2ccccc2C(NCCC(=O)O)c2ccc(Br)cc2S1(=O)=O
InChIInChI=1S/C17H17BrN2O4S/c1-20-14-5-3-2-4-12(14)17(19-9-8-16(21)22)13-7-6-11(18)10-15(13)25(20,23)24/h2-7,10,17,19H,8-9H2,1H3,(H,21,22)
InChIKeyXISNGTCZDIAKAN-UHFFFAOYSA-N
XLogP2.74
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid?
The IUPAC name of 3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid (CID 126712977) is 3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid?
The canonical SMILES for 3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid is CN1c2ccccc2C(NCCC(=O)O)c2ccc(Br)cc2S1(=O)=O.
What is the InChIKey of 3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid?
The InChIKey is XISNGTCZDIAKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c1-20-14-5-3-2-4-12(14)17(19-9-8-16(21)22)13-7-6-11(18)10-15(13)25(20,23)24/h2-7,10,17,19H,8-9H2,1H3,(H,21,22).
What are the key properties of 3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid?
3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid has a molecular weight of 425.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid is sourced from PubChem (CID 126712977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).