(2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid

C19H25N3O4 — CID 120614642

IUPAC(2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccccc1-c1nc(C(C)(C)C)no1)C(=O)O
InChIInChI=1S/C19H25N3O4/c1-5-6-11-14(17(24)25)20-15(23)12-9-7-8-10-13(12)16-21-18(22-26-16)19(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,20,23)(H,24,25)/t14-/m0/s1
InChIKeyPAOYEYUSEODMBL-AWEZNQCLSA-N
MW359.43 g/mol
LogP3.41
Rot. Bonds7

About (2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid

(2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid (PubChem CID 120614642) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid
PubChem CID120614642
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccccc1-c1nc(C(C)(C)C)no1)C(=O)O
InChIInChI=1S/C19H25N3O4/c1-5-6-11-14(17(24)25)20-15(23)12-9-7-8-10-13(12)16-21-18(22-26-16)19(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,20,23)(H,24,25)/t14-/m0/s1
InChIKeyPAOYEYUSEODMBL-AWEZNQCLSA-N
XLogP3.41
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid (CID 120614642) is (2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1ccccc1-c1nc(C(C)(C)C)no1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid?
The InChIKey is PAOYEYUSEODMBL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-5-6-11-14(17(24)25)20-15(23)12-9-7-8-10-13(12)16-21-18(22-26-16)19(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,20,23)(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid?
(2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid has a molecular weight of 359.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 120614642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).