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

C17H25ClN2O8 — CID 118174669

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-propan-2-yloxy-1,3-benzoxazol-3-yl)propanoic acid
SMILESCC(C)Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
InChIInChI=1S/C13H14ClNO5.C4H11NO3/c1-7(2)19-10-6-11-9(5-8(10)14)15(13(18)20-11)4-3-12(16)17;5-4(1-6,2-7)3-8/h5-7H,3-4H2,1-2H3,(H,16,17);6-8H,1-3,5H2
InChIKeyNTDBHCAAFJZJNO-UHFFFAOYSA-N
MW420.85 g/mol
LogP0.17
Rot. Bonds8

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-propan-2-yloxy-1,3-benzoxazol-3-yl)propanoic acid (PubChem CID 118174669) has the molecular formula C17H25ClN2O8 and a molecular weight of 420.85 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-propan-2-yloxy-1,3-benzoxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-propan-2-yloxy-1,3-benzoxazol-3-yl)propanoic acid
PubChem CID118174669
Molecular FormulaC17H25ClN2O8
Molecular Weight420.85 g/mol
Exact Mass420.13
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-propan-2-yloxy-1,3-benzoxazol-3-yl)propanoic acid
SMILESCC(C)Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
InChIInChI=1S/C13H14ClNO5.C4H11NO3/c1-7(2)19-10-6-11-9(5-8(10)14)15(13(18)20-11)4-3-12(16)17;5-4(1-6,2-7)3-8/h5-7H,3-4H2,1-2H3,(H,16,17);6-8H,1-3,5H2
InChIKeyNTDBHCAAFJZJNO-UHFFFAOYSA-N
XLogP0.17
TPSA168.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 50.17
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-2-oxo-6-propan-2-yloxy-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-propan-2-yloxy-1,3-benzoxazol-3-yl)propanoic acid (CID 118174669) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-propan-2-yloxy-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-propan-2-yloxy-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-propan-2-yloxy-1,3-benzoxazol-3-yl)propanoic acid is CC(C)Oc1cc2oc(=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-2-oxo-6-propan-2-yloxy-1,3-benzoxazol-3-yl)propanoic acid?
The InChIKey is NTDBHCAAFJZJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5.C4H11NO3/c1-7(2)19-10-6-11-9(5-8(10)14)15(13(18)20-11)4-3-12(16)17;5-4(1-6,2-7)3-8/h5-7H,3-4H2,1-2H3,(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-2-oxo-6-propan-2-yloxy-1,3-benzoxazol-3-yl)propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-propan-2-yloxy-1,3-benzoxazol-3-yl)propanoic acid has a molecular weight of 420.85 g/mol, XLogP of 0.17, 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-2-oxo-6-propan-2-yloxy-1,3-benzoxazol-3-yl)propanoic acid is sourced from PubChem (CID 118174669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).