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

C12H21N3O3 — CID 122062788

IUPAC(2S)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid
SMILESCCCC[C@H](Nc1noc(C(C)(C)C)n1)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-5-6-7-8(9(16)17)13-11-14-10(18-15-11)12(2,3)4/h8H,5-7H2,1-4H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeySSJBDWUKINIEDI-QMMMGPOBSA-N
MW255.32 g/mol
LogP2.42
Rot. Bonds6

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

(2S)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid (PubChem CID 122062788) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is (2S)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid
PubChem CID122062788
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name(2S)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid
SMILESCCCC[C@H](Nc1noc(C(C)(C)C)n1)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-5-6-7-8(9(16)17)13-11-14-10(18-15-11)12(2,3)4/h8H,5-7H2,1-4H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeySSJBDWUKINIEDI-QMMMGPOBSA-N
XLogP2.42
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]pentanoic acid
CID 122060559
2-[(5-phenyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid
CID 122060414
(2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid
CID 122062726
2-[(4-methylpyrimidin-2-yl)amino]hexanoic acid
CID 62959796
6-(1-carboxypentylamino)pyridine-2-carboxylic acid
CID 122060298
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
(2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid
CID 122062838
2-[(6-tert-butylsulfonyl-3-pyridinyl)amino]hexanoic acid
CID 122060386
2-[(3-hydroxy-2-methylbutan-2-yl)amino]hexanoic acid
CID 103266665
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136958442
2-[(4-methyl-1,3-thiazol-2-yl)amino]hexanoic acid
CID 43470226
(2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid
CID 120614642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid (CID 122062788) is (2S)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid is CCCC[C@H](Nc1noc(C(C)(C)C)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid?
The InChIKey is SSJBDWUKINIEDI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-5-6-7-8(9(16)17)13-11-14-10(18-15-11)12(2,3)4/h8H,5-7H2,1-4H3,(H,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid?
(2S)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid has a molecular weight of 255.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid is sourced from PubChem (CID 122062788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).