3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid

C14H16N2O4S — CID 119362586

IUPAC3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C14H16N2O4S/c1-16(6-4-13(18)19)14(20)9-2-3-11-10(8-9)15-12(17)5-7-21-11/h2-3,8H,4-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyCRZIRJJJGDQCOX-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.67
Rot. Bonds4

About 3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid

3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid (PubChem CID 119362586) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid
PubChem CID119362586
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C14H16N2O4S/c1-16(6-4-13(18)19)14(20)9-2-3-11-10(8-9)15-12(17)5-7-21-11/h2-3,8H,4-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyCRZIRJJJGDQCOX-UHFFFAOYSA-N
XLogP1.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid
CID 43172408
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 8967126
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 31151011
3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid
CID 60989417
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 56511302
N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 120884934
N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 51075834
N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 120884933
N-ethyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023514
4-oxo-N-pentyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 32684583
4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid (CID 119362586) is 3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid is CN(CCC(=O)O)C(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of 3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid?
The InChIKey is CRZIRJJJGDQCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-16(6-4-13(18)19)14(20)9-2-3-11-10(8-9)15-12(17)5-7-21-11/h2-3,8H,4-7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid?
3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119362586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).