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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Related Compounds

N-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide
CID 122176139
(2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide
CID 95042448
2-(3-methyl-2,5-dioxo-3-phenylpyrrolidin-1-yl)propanoic acid
CID 43437460
N-cyclopropyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide
CID 46260569
(2R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propanoic acid
CID 8548710
2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
CID 84615306
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide
CID 3675903
4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 53212909
4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 84616168
(2R)-2-(3-oxopyrido[3,2-b][1,4]thiazin-4-yl)propanoic acid
CID 92864013
2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 2770225
2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
CID 43123754

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).