6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C14H23N3O6 — CID 85448839

IUPAC6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCc1noc(=O)n1CCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H23N3O6/c1-9-16-23-13(21)17(9)8-6-5-7-10(11(18)19)15-12(20)22-14(2,3)4/h10H,5-8H2,1-4H3,(H,15,20)(H,18,19)
InChIKeyGXPBVDOGKUUVRV-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.29
Rot. Bonds7

About 6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 85448839) has the molecular formula C14H23N3O6 and a molecular weight of 329.35 g/mol. Its IUPAC name is 6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID85448839
Molecular FormulaC14H23N3O6
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCc1noc(=O)n1CCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H23N3O6/c1-9-16-23-13(21)17(9)8-6-5-7-10(11(18)19)15-12(20)22-14(2,3)4/h10H,5-8H2,1-4H3,(H,15,20)(H,18,19)
InChIKeyGXPBVDOGKUUVRV-UHFFFAOYSA-N
XLogP1.29
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 90727094
(2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 15871181
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid
CID 156873103
CID 163724094
CID 163724094
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrrolidin-1-ylpentanoic acid
CID 146596654
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 85448839) is 6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is Cc1noc(=O)n1CCCCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is GXPBVDOGKUUVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O6/c1-9-16-23-13(21)17(9)8-6-5-7-10(11(18)19)15-12(20)22-14(2,3)4/h10H,5-8H2,1-4H3,(H,15,20)(H,18,19).
What are the key properties of 6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 329.35 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 85448839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).