2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid

C20H24ClN3O8 — CID 118174706

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCc3ccccn3)c(Cl)cc21
InChIInChI=1S/C16H13ClN2O5.C4H11NO3/c17-11-7-12-14(24-16(22)19(12)6-4-15(20)21)8-13(11)23-9-10-3-1-2-5-18-10;5-4(1-6,2-7)3-8/h1-3,5,7-8H,4,6,9H2,(H,20,21);6-8H,1-3,5H2
InChIKeyGOMLCADQIDHADZ-UHFFFAOYSA-N
MW469.88 g/mol
LogP0.36
Rot. Bonds9

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 118174706) has the molecular formula C20H24ClN3O8 and a molecular weight of 469.88 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID118174706
Molecular FormulaC20H24ClN3O8
Molecular Weight469.88 g/mol
Exact Mass469.13
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCc3ccccn3)c(Cl)cc21
InChIInChI=1S/C16H13ClN2O5.C4H11NO3/c17-11-7-12-14(24-16(22)19(12)6-4-15(20)21)8-13(11)23-9-10-3-1-2-5-18-10;5-4(1-6,2-7)3-8/h1-3,5,7-8H,4,6,9H2,(H,20,21);6-8H,1-3,5H2
InChIKeyGOMLCADQIDHADZ-UHFFFAOYSA-N
XLogP0.36
TPSA181.27 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid (CID 118174706) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid is NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCc3ccccn3)c(Cl)cc21.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid?
The InChIKey is GOMLCADQIDHADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5.C4H11NO3/c17-11-7-12-14(24-16(22)19(12)6-4-15(20)21)8-13(11)23-9-10-3-1-2-5-18-10;5-4(1-6,2-7)3-8/h1-3,5,7-8H,4,6,9H2,(H,20,21);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 469.88 g/mol, XLogP of 0.36, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 118174706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).