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

C18H25ClN2O8 — CID 118174613

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCC3CC3)c(Cl)cc21
InChIInChI=1S/C14H14ClNO5.C4H11NO3/c15-9-5-10-12(6-11(9)20-7-8-1-2-8)21-14(19)16(10)4-3-13(17)18;5-4(1-6,2-7)3-8/h5-6,8H,1-4,7H2,(H,17,18);6-8H,1-3,5H2
InChIKeyLQMKOFNWMWJWPV-UHFFFAOYSA-N
MW432.86 g/mol
LogP0.17
Rot. Bonds9

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 118174613) has the molecular formula C18H25ClN2O8 and a molecular weight of 432.86 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID118174613
Molecular FormulaC18H25ClN2O8
Molecular Weight432.86 g/mol
Exact Mass432.13
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCC3CC3)c(Cl)cc21
InChIInChI=1S/C14H14ClNO5.C4H11NO3/c15-9-5-10-12(6-11(9)20-7-8-1-2-8)21-14(19)16(10)4-3-13(17)18;5-4(1-6,2-7)3-8/h5-6,8H,1-4,7H2,(H,17,18);6-8H,1-3,5H2
InChIKeyLQMKOFNWMWJWPV-UHFFFAOYSA-N
XLogP0.17
TPSA168.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
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-6-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (CID 118174613) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCC3CC3)c(Cl)cc21.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The InChIKey is LQMKOFNWMWJWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO5.C4H11NO3/c15-9-5-10-12(6-11(9)20-7-8-1-2-8)21-14(19)16(10)4-3-13(17)18;5-4(1-6,2-7)3-8/h5-6,8H,1-4,7H2,(H,17,18);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 432.86 g/mol, XLogP of 0.17, 9 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-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 118174613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).