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

C17H25ClN2O9 — CID 118174719

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(2-methoxyethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 118174719) has the molecular formula C17H25ClN2O9 and a molecular weight of 436.85 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(2-methoxyethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(2-methoxyethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
• PubChem CID: 118174719
• Molecular Formula: C17H25ClN2O9
• Molecular Weight: 436.85 g/mol
• Exact Mass: 436.12
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(2-methoxyethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
• SMILES: COCCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
• InChI: InChI=1S/C13H14ClNO6.C4H11NO3/c1-19-4-5-20-10-7-11-9(6-8(10)14)15(13(18)21-11)3-2-12(16)17;5-4(1-6,2-7)3-8/h6-7H,2-5H2,1H3,(H,16,17);6-8H,1-3,5H2
• InChIKey: NCBDMYGIOLWFOE-UHFFFAOYSA-N
• XLogP: -0.59
• TPSA: 177.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.85
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(2-methoxyethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(2-methoxyethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (CID 118174719) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(2-methoxyethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.

What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(2-methoxyethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?

The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(2-methoxyethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is COCCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO.

What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(2-methoxyethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?

The InChIKey is NCBDMYGIOLWFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO6.C4H11NO3/c1-19-4-5-20-10-7-11-9(6-8(10)14)15(13(18)21-11)3-2-12(16)17;5-4(1-6,2-7)3-8/h6-7H,2-5H2,1H3,(H,16,17);6-8H,1-3,5H2.

What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(2-methoxyethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(2-methoxyethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 436.85 g/mol, XLogP of -0.59, 10 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-6-(2-methoxyethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 118174719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).