2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-methylsulfanylpyrimidin-5-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol

C21H29N3O8S2 — CID 171700553

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-methylsulfanylpyrimidin-5-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol
SMILESCSc1ncc(CN(Cc2sccc2C)CC(C)O)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H21N3OS2.C6H8O7/c1-11-4-5-21-14(11)10-18(8-12(2)19)9-13-6-16-15(20-3)17-7-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,12,19H,8-10H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFSIRYRHYMVMESP-UHFFFAOYSA-N
MW515.61 g/mol
LogP1.70
Rot. Bonds12

About 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-methylsulfanylpyrimidin-5-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol

2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-methylsulfanylpyrimidin-5-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol (PubChem CID 171700553) has the molecular formula C21H29N3O8S2 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-methylsulfanylpyrimidin-5-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-methylsulfanylpyrimidin-5-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol
PubChem CID171700553
Molecular FormulaC21H29N3O8S2
Molecular Weight515.61 g/mol
Exact Mass515.14
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-methylsulfanylpyrimidin-5-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol
SMILESCSc1ncc(CN(Cc2sccc2C)CC(C)O)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H21N3OS2.C6H8O7/c1-11-4-5-21-14(11)10-18(8-12(2)19)9-13-6-16-15(20-3)17-7-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,12,19H,8-10H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFSIRYRHYMVMESP-UHFFFAOYSA-N
XLogP1.70
TPSA181.38 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-methylsulfanylpyrimidin-5-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-methylsulfanylpyrimidin-5-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol (CID 171700553) is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-methylsulfanylpyrimidin-5-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-methylsulfanylpyrimidin-5-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-methylsulfanylpyrimidin-5-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol is CSc1ncc(CN(Cc2sccc2C)CC(C)O)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-methylsulfanylpyrimidin-5-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol?
The InChIKey is FSIRYRHYMVMESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS2.C6H8O7/c1-11-4-5-21-14(11)10-18(8-12(2)19)9-13-6-16-15(20-3)17-7-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,12,19H,8-10H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-methylsulfanylpyrimidin-5-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol?
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-methylsulfanylpyrimidin-5-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol has a molecular weight of 515.61 g/mol, XLogP of 1.70, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-methylsulfanylpyrimidin-5-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol is sourced from PubChem (CID 171700553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).