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

C19H27ClN2O8 — CID 118174598

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCC3CCC3)c(Cl)cc21
InChIInChI=1S/C15H16ClNO5.C4H11NO3/c16-10-6-11-13(7-12(10)21-8-9-2-1-3-9)22-15(20)17(11)5-4-14(18)19;5-4(1-6,2-7)3-8/h6-7,9H,1-5,8H2,(H,18,19);6-8H,1-3,5H2
InChIKeyGMKWNZJNTLSHSX-UHFFFAOYSA-N
MW446.88 g/mol
LogP0.56
Rot. Bonds9

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 118174598) has the molecular formula C19H27ClN2O8 and a molecular weight of 446.88 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID118174598
Molecular FormulaC19H27ClN2O8
Molecular Weight446.88 g/mol
Exact Mass446.15
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCC3CCC3)c(Cl)cc21
InChIInChI=1S/C15H16ClNO5.C4H11NO3/c16-10-6-11-13(7-12(10)21-8-9-2-1-3-9)22-15(20)17(11)5-4-14(18)19;5-4(1-6,2-7)3-8/h6-7,9H,1-5,8H2,(H,18,19);6-8H,1-3,5H2
InChIKeyGMKWNZJNTLSHSX-UHFFFAOYSA-N
XLogP0.56
TPSA168.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 50.56
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-(cyclobutylmethoxy)-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-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (CID 118174598) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclobutylmethoxy)-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-(cyclobutylmethoxy)-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-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCC3CCC3)c(Cl)cc21.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The InChIKey is GMKWNZJNTLSHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO5.C4H11NO3/c16-10-6-11-13(7-12(10)21-8-9-2-1-3-9)22-15(20)17(11)5-4-14(18)19;5-4(1-6,2-7)3-8/h6-7,9H,1-5,8H2,(H,18,19);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 446.88 g/mol, XLogP of 0.56, 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-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 118174598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).