(2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoic acid

C15H19NO4S — CID 24747465

IUPAC(2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoic acid
SMILESC=C1CCN([C@H](C(=O)O)C(C)C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C15H19NO4S/c1-10(2)14(15(17)18)16-9-8-11(3)12-6-4-5-7-13(12)21(16,19)20/h4-7,10,14H,3,8-9H2,1-2H3,(H,17,18)/t14-/m0/s1
InChIKeyPFIAWHVIPHUAES-AWEZNQCLSA-N
MW309.39 g/mol
LogP2.20
Rot. Bonds3

About (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoic acid

(2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoic acid (PubChem CID 24747465) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoic acid
PubChem CID24747465
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoic acid
SMILESC=C1CCN([C@H](C(=O)O)C(C)C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C15H19NO4S/c1-10(2)14(15(17)18)16-9-8-11(3)12-6-4-5-7-13(12)21(16,19)20/h4-7,10,14H,3,8-9H2,1-2H3,(H,17,18)/t14-/m0/s1
InChIKeyPFIAWHVIPHUAES-AWEZNQCLSA-N
XLogP2.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoic acid (CID 24747465) is (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoic acid is C=C1CCN([C@H](C(=O)O)C(C)C)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoic acid?
The InChIKey is PFIAWHVIPHUAES-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10(2)14(15(17)18)16-9-8-11(3)12-6-4-5-7-13(12)21(16,19)20/h4-7,10,14H,3,8-9H2,1-2H3,(H,17,18)/t14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoic acid?
(2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoic acid is sourced from PubChem (CID 24747465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).