(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C19H32N4O10S — CID 42613761

About (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 42613761) has the molecular formula C19H32N4O10S and a molecular weight of 508.55 g/mol. Its IUPAC name is (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 42613761
• Molecular Formula: C19H32N4O10S
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.18
• IUPAC Name: (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C13H24N4O3S.C6H8O7/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h10,14,18H,4-9H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t10-;/m0./s1
• InChIKey: PISOYGWDJNTILY-PPHPATTJSA-N
• XLogP: -0.75
• TPSA: 211.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 42613761) is (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is PISOYGWDJNTILY-PPHPATTJSA-N. The full InChI is InChI=1S/C13H24N4O3S.C6H8O7/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h10,14,18H,4-9H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t10-;/m0./s1.

What are the key properties of (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 508.55 g/mol, XLogP of -0.75, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 42613761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).