3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid

C19H20ClN3O4 — CID 135139150

IUPAC3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESCCC[C@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ncc(C)cn1
InChIInChI=1S/C19H20ClN3O4/c1-3-4-15(19-21-9-11(2)10-22-19)26-17-8-16-12(7-13(17)20)14(23-27-16)5-6-18(24)25/h7-10,15H,3-6H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyALSVLFXXOARBFJ-HNNXBMFYSA-N
MW389.84 g/mol
LogP4.52
Rot. Bonds8

About 3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid

3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid (PubChem CID 135139150) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid
PubChem CID135139150
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESCCC[C@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ncc(C)cn1
InChIInChI=1S/C19H20ClN3O4/c1-3-4-15(19-21-9-11(2)10-22-19)26-17-8-16-12(7-13(17)20)14(23-27-16)5-6-18(24)25/h7-10,15H,3-6H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyALSVLFXXOARBFJ-HNNXBMFYSA-N
XLogP4.52
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid (CID 135139150) is 3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid is CCC[C@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ncc(C)cn1.
What is the InChIKey of 3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The InChIKey is ALSVLFXXOARBFJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-3-4-15(19-21-9-11(2)10-22-19)26-17-8-16-12(7-13(17)20)14(23-27-16)5-6-18(24)25/h7-10,15H,3-6H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of 3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid has a molecular weight of 389.84 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 135139150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).