[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate

C19H22ClN3O8 — CID 118174758

IUPAC[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate
SMILESCc1cnc(COc2cc3oc(=O)n(CCC(=O)OCC(N)(CO)CO)c3cc2Cl)o1
InChIInChI=1S/C19H22ClN3O8/c1-11-6-22-16(30-11)7-28-14-5-15-13(4-12(14)20)23(18(27)31-15)3-2-17(26)29-10-19(21,8-24)9-25/h4-6,24-25H,2-3,7-10,21H2,1H3
InChIKeyFIHHDFQMMBAXQI-UHFFFAOYSA-N
MW455.85 g/mol
LogP0.74
Rot. Bonds10

About [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate

[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate (PubChem CID 118174758) has the molecular formula C19H22ClN3O8 and a molecular weight of 455.85 g/mol. Its IUPAC name is [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate.

Molecular Properties

Compound Name[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate
PubChem CID118174758
Molecular FormulaC19H22ClN3O8
Molecular Weight455.85 g/mol
Exact Mass455.11
IUPAC Name[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate
SMILESCc1cnc(COc2cc3oc(=O)n(CCC(=O)OCC(N)(CO)CO)c3cc2Cl)o1
InChIInChI=1S/C19H22ClN3O8/c1-11-6-22-16(30-11)7-28-14-5-15-13(4-12(14)20)23(18(27)31-15)3-2-17(26)29-10-19(21,8-24)9-25/h4-6,24-25H,2-3,7-10,21H2,1H3
InChIKeyFIHHDFQMMBAXQI-UHFFFAOYSA-N
XLogP0.74
TPSA163.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.85
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate?
The IUPAC name of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate (CID 118174758) is [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate.
What is the SMILES notation for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate?
The canonical SMILES for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate is Cc1cnc(COc2cc3oc(=O)n(CCC(=O)OCC(N)(CO)CO)c3cc2Cl)o1.
What is the InChIKey of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate?
The InChIKey is FIHHDFQMMBAXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O8/c1-11-6-22-16(30-11)7-28-14-5-15-13(4-12(14)20)23(18(27)31-15)3-2-17(26)29-10-19(21,8-24)9-25/h4-6,24-25H,2-3,7-10,21H2,1H3.
What are the key properties of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate?
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate has a molecular weight of 455.85 g/mol, XLogP of 0.74, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate is sourced from PubChem (CID 118174758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).