(3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid

C20H28N2O5 — CID 121333530

IUPAC(3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid
SMILESCC(C)(C)Cc1cc(-c2onc([C@@H](CCCO)CC(=O)O)c2C2CC2)no1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)11-14-10-15(21-26-14)19-17(12-6-7-12)18(22-27-19)13(5-4-8-23)9-16(24)25/h10,12-13,23H,4-9,11H2,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyZOBNYSMNMSLYSL-ZDUSSCGKSA-N
MW376.45 g/mol
LogP4.13
Rot. Bonds9

About (3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid

(3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid (PubChem CID 121333530) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid
PubChem CID121333530
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid
SMILESCC(C)(C)Cc1cc(-c2onc([C@@H](CCCO)CC(=O)O)c2C2CC2)no1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)11-14-10-15(21-26-14)19-17(12-6-7-12)18(22-27-19)13(5-4-8-23)9-16(24)25/h10,12-13,23H,4-9,11H2,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyZOBNYSMNMSLYSL-ZDUSSCGKSA-N
XLogP4.13
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid?
The IUPAC name of (3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid (CID 121333530) is (3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid.
What is the SMILES notation for (3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid?
The canonical SMILES for (3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid is CC(C)(C)Cc1cc(-c2onc([C@@H](CCCO)CC(=O)O)c2C2CC2)no1.
What is the InChIKey of (3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid?
The InChIKey is ZOBNYSMNMSLYSL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)11-14-10-15(21-26-14)19-17(12-6-7-12)18(22-27-19)13(5-4-8-23)9-16(24)25/h10,12-13,23H,4-9,11H2,1-3H3,(H,24,25)/t13-/m0/s1.
What are the key properties of (3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid?
(3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid has a molecular weight of 376.45 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid is sourced from PubChem (CID 121333530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).