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

C19H19NO4S — CID 24747395

IUPAC(2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanoic acid
SMILESC=C1CCN([C@@H](Cc2ccccc2)C(=O)O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H19NO4S/c1-14-11-12-20(25(23,24)18-10-6-5-9-16(14)18)17(19(21)22)13-15-7-3-2-4-8-15/h2-10,17H,1,11-13H2,(H,21,22)/t17-/m0/s1
InChIKeyRTELFHPUPLBIAR-KRWDZBQOSA-N
MW357.43 g/mol
LogP2.79
Rot. Bonds4

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

(2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanoic acid (PubChem CID 24747395) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanoic acid
PubChem CID24747395
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name(2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanoic acid
SMILESC=C1CCN([C@@H](Cc2ccccc2)C(=O)O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H19NO4S/c1-14-11-12-20(25(23,24)18-10-6-5-9-16(14)18)17(19(21)22)13-15-7-3-2-4-8-15/h2-10,17H,1,11-13H2,(H,21,22)/t17-/m0/s1
InChIKeyRTELFHPUPLBIAR-KRWDZBQOSA-N
XLogP2.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanoic acid (CID 24747395) is (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanoic acid is C=C1CCN([C@@H](Cc2ccccc2)C(=O)O)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanoic acid?
The InChIKey is RTELFHPUPLBIAR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-14-11-12-20(25(23,24)18-10-6-5-9-16(14)18)17(19(21)22)13-15-7-3-2-4-8-15/h2-10,17H,1,11-13H2,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanoic acid?
(2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanoic acid has a molecular weight of 357.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 24747395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).