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

C18H23ClN2O7 — CID 118174616

IUPAC[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoate
SMILESNC(CO)(CO)COC(=O)CCn1c(=O)oc2cc(OCC3CC3)c(Cl)cc21
InChIInChI=1S/C18H23ClN2O7/c19-12-5-13-15(6-14(12)26-7-11-1-2-11)28-17(25)21(13)4-3-16(24)27-10-18(20,8-22)9-23/h5-6,11,22-23H,1-4,7-10,20H2
InChIKeyMSBGPNMAMFFEBM-UHFFFAOYSA-N
MW414.84 g/mol
LogP0.65
Rot. Bonds10

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

[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoate (PubChem CID 118174616) has the molecular formula C18H23ClN2O7 and a molecular weight of 414.84 g/mol. Its IUPAC name is [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoate.

Molecular Properties

Compound Name[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoate
PubChem CID118174616
Molecular FormulaC18H23ClN2O7
Molecular Weight414.84 g/mol
Exact Mass414.12
IUPAC Name[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoate
SMILESNC(CO)(CO)COC(=O)CCn1c(=O)oc2cc(OCC3CC3)c(Cl)cc21
InChIInChI=1S/C18H23ClN2O7/c19-12-5-13-15(6-14(12)26-7-11-1-2-11)28-17(25)21(13)4-3-16(24)27-10-18(20,8-22)9-23/h5-6,11,22-23H,1-4,7-10,20H2
InChIKeyMSBGPNMAMFFEBM-UHFFFAOYSA-N
XLogP0.65
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoate?
The IUPAC name of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoate (CID 118174616) is [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoate?
The canonical SMILES for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoate is NC(CO)(CO)COC(=O)CCn1c(=O)oc2cc(OCC3CC3)c(Cl)cc21.
What is the InChIKey of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoate?
The InChIKey is MSBGPNMAMFFEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O7/c19-12-5-13-15(6-14(12)26-7-11-1-2-11)28-17(25)21(13)4-3-16(24)27-10-18(20,8-22)9-23/h5-6,11,22-23H,1-4,7-10,20H2.
What are the key properties of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoate?
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoate has a molecular weight of 414.84 g/mol, XLogP of 0.65, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoate is sourced from PubChem (CID 118174616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).