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

C16H23ClN2O8 — CID 118174645

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESCCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
InChIInChI=1S/C12H12ClNO5.C4H11NO3/c1-2-18-9-6-10-8(5-7(9)13)14(12(17)19-10)4-3-11(15)16;5-4(1-6,2-7)3-8/h5-6H,2-4H2,1H3,(H,15,16);6-8H,1-3,5H2
InChIKeyCHXCSAJHBCJILL-UHFFFAOYSA-N
MW406.82 g/mol
LogP-0.22
Rot. Bonds8

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid (PubChem CID 118174645) has the molecular formula C16H23ClN2O8 and a molecular weight of 406.82 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
PubChem CID118174645
Molecular FormulaC16H23ClN2O8
Molecular Weight406.82 g/mol
Exact Mass406.11
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESCCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
InChIInChI=1S/C12H12ClNO5.C4H11NO3/c1-2-18-9-6-10-8(5-7(9)13)14(12(17)19-10)4-3-11(15)16;5-4(1-6,2-7)3-8/h5-6H,2-4H2,1H3,(H,15,16);6-8H,1-3,5H2
InChIKeyCHXCSAJHBCJILL-UHFFFAOYSA-N
XLogP-0.22
TPSA168.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-ethoxy-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-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid (CID 118174645) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-ethoxy-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-ethoxy-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-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid is CCOc1cc2oc(=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-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The InChIKey is CHXCSAJHBCJILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5.C4H11NO3/c1-2-18-9-6-10-8(5-7(9)13)14(12(17)19-10)4-3-11(15)16;5-4(1-6,2-7)3-8/h5-6H,2-4H2,1H3,(H,15,16);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid has a molecular weight of 406.82 g/mol, XLogP of -0.22, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid is sourced from PubChem (CID 118174645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).