(1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid

C22H25NO7S — CID 67597202

IUPAC(1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid
SMILESC[C@@H]1S[C@H](C(=O)O)Cc2cc3c(cc2C1=O)OCO3.NC(CO)[C@@H](O)c1ccccc1
InChIInChI=1S/C13H12O5S.C9H13NO2/c1-6-12(14)8-4-10-9(17-5-18-10)2-7(8)3-11(19-6)13(15)16;10-8(6-11)9(12)7-4-2-1-3-5-7/h2,4,6,11H,3,5H2,1H3,(H,15,16);1-5,8-9,11-12H,6,10H2/t6-,11-;8?,9-/m00/s1
InChIKeyAZVRBHVTMZPIMB-BRLYIVJZSA-N
MW447.51 g/mol
LogP1.77
Rot. Bonds4

About (1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid

(1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid (PubChem CID 67597202) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is (1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid
PubChem CID67597202
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name(1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid
SMILESC[C@@H]1S[C@H](C(=O)O)Cc2cc3c(cc2C1=O)OCO3.NC(CO)[C@@H](O)c1ccccc1
InChIInChI=1S/C13H12O5S.C9H13NO2/c1-6-12(14)8-4-10-9(17-5-18-10)2-7(8)3-11(19-6)13(15)16;10-8(6-11)9(12)7-4-2-1-3-5-7/h2,4,6,11H,3,5H2,1H3,(H,15,16);1-5,8-9,11-12H,6,10H2/t6-,11-;8?,9-/m00/s1
InChIKeyAZVRBHVTMZPIMB-BRLYIVJZSA-N
XLogP1.77
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid?
The IUPAC name of (1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid (CID 67597202) is (1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid.
What is the SMILES notation for (1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid?
The canonical SMILES for (1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid is C[C@@H]1S[C@H](C(=O)O)Cc2cc3c(cc2C1=O)OCO3.NC(CO)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid?
The InChIKey is AZVRBHVTMZPIMB-BRLYIVJZSA-N. The full InChI is InChI=1S/C13H12O5S.C9H13NO2/c1-6-12(14)8-4-10-9(17-5-18-10)2-7(8)3-11(19-6)13(15)16;10-8(6-11)9(12)7-4-2-1-3-5-7/h2,4,6,11H,3,5H2,1H3,(H,15,16);1-5,8-9,11-12H,6,10H2/t6-,11-;8?,9-/m00/s1.
What are the key properties of (1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid?
(1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid has a molecular weight of 447.51 g/mol, XLogP of 1.77, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid is sourced from PubChem (CID 67597202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).