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

C21H26ClN3O8 — CID 91810763

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid
SMILESCC(Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO
InChIInChI=1S/C17H15ClN2O5.C4H11NO3/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22;5-4(1-6,2-7)3-8/h2-4,6,8-10H,5,7H2,1H3,(H,21,22);6-8H,1-3,5H2
InChIKeyFJIAIVWJYPSIBO-UHFFFAOYSA-N
MW483.91 g/mol
LogP0.92
Rot. Bonds9

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 91810763) has the molecular formula C21H26ClN3O8 and a molecular weight of 483.91 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID91810763
Molecular FormulaC21H26ClN3O8
Molecular Weight483.91 g/mol
Exact Mass483.14
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid
SMILESCC(Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO
InChIInChI=1S/C17H15ClN2O5.C4H11NO3/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22;5-4(1-6,2-7)3-8/h2-4,6,8-10H,5,7H2,1H3,(H,21,22);6-8H,1-3,5H2
InChIKeyFJIAIVWJYPSIBO-UHFFFAOYSA-N
XLogP0.92
TPSA181.27 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.91
LogP ≤ 50.92
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-(1-pyridin-2-ylethoxy)-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-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid (CID 91810763) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-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-(1-pyridin-2-ylethoxy)-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-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid is CC(Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid?
The InChIKey is FJIAIVWJYPSIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5.C4H11NO3/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22;5-4(1-6,2-7)3-8/h2-4,6,8-10H,5,7H2,1H3,(H,21,22);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-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 483.91 g/mol, XLogP of 0.92, 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-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 91810763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).