2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid

C14H17NO3S — CID 20887502

IUPAC2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)CC(C)(C)Sc2ccccc21
InChIInChI=1S/C14H17NO3S/c1-9(13(17)18)15-10-6-4-5-7-11(10)19-14(2,3)8-12(15)16/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyIABAAVVWZRMUMF-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.77
Rot. Bonds2

About 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid

2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid (PubChem CID 20887502) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid
PubChem CID20887502
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)CC(C)(C)Sc2ccccc21
InChIInChI=1S/C14H17NO3S/c1-9(13(17)18)15-10-6-4-5-7-11(10)19-14(2,3)8-12(15)16/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyIABAAVVWZRMUMF-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid?
The IUPAC name of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid (CID 20887502) is 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid.
What is the SMILES notation for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid?
The canonical SMILES for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid is CC(C(=O)O)N1C(=O)CC(C)(C)Sc2ccccc21.
What is the InChIKey of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid?
The InChIKey is IABAAVVWZRMUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(13(17)18)15-10-6-4-5-7-11(10)19-14(2,3)8-12(15)16/h4-7,9H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid?
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid is sourced from PubChem (CID 20887502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).