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

C17H23ClN2O8 — CID 118174652

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OC3CC3)c(Cl)cc21
InChIInChI=1S/C13H12ClNO5.C4H11NO3/c14-8-5-9-11(6-10(8)19-7-1-2-7)20-13(18)15(9)4-3-12(16)17;5-4(1-6,2-7)3-8/h5-7H,1-4H2,(H,16,17);6-8H,1-3,5H2
InChIKeyRQMAHFJBTNTDNN-UHFFFAOYSA-N
MW418.83 g/mol
LogP-0.08
Rot. Bonds8

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid (PubChem CID 118174652) has the molecular formula C17H23ClN2O8 and a molecular weight of 418.83 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
PubChem CID118174652
Molecular FormulaC17H23ClN2O8
Molecular Weight418.83 g/mol
Exact Mass418.11
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OC3CC3)c(Cl)cc21
InChIInChI=1S/C13H12ClNO5.C4H11NO3/c14-8-5-9-11(6-10(8)19-7-1-2-7)20-13(18)15(9)4-3-12(16)17;5-4(1-6,2-7)3-8/h5-7H,1-4H2,(H,16,17);6-8H,1-3,5H2
InChIKeyRQMAHFJBTNTDNN-UHFFFAOYSA-N
XLogP-0.08
TPSA168.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 5-0.08
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-cyclopropyloxy-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-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid (CID 118174652) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-cyclopropyloxy-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-cyclopropyloxy-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-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid is NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OC3CC3)c(Cl)cc21.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The InChIKey is RQMAHFJBTNTDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5.C4H11NO3/c14-8-5-9-11(6-10(8)19-7-1-2-7)20-13(18)15(9)4-3-12(16)17;5-4(1-6,2-7)3-8/h5-7H,1-4H2,(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-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid has a molecular weight of 418.83 g/mol, XLogP of -0.08, 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-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid is sourced from PubChem (CID 118174652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).