(E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid

C13H19N3O4 — CID 23500534

IUPAC(E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid
SMILESNC(C/C=C/CC1CCCCc2noc(=O)n21)C(=O)O
InChIInChI=1S/C13H19N3O4/c14-10(12(17)18)7-3-1-5-9-6-2-4-8-11-15-20-13(19)16(9)11/h1,3,9-10H,2,4-8,14H2,(H,17,18)/b3-1+
InChIKeyPKOHTXGALAOQLK-HNQUOIGGSA-N
MW281.31 g/mol
LogP0.85
Rot. Bonds5

About (E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid

(E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid (PubChem CID 23500534) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid
PubChem CID23500534
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid
SMILESNC(C/C=C/CC1CCCCc2noc(=O)n21)C(=O)O
InChIInChI=1S/C13H19N3O4/c14-10(12(17)18)7-3-1-5-9-6-2-4-8-11-15-20-13(19)16(9)11/h1,3,9-10H,2,4-8,14H2,(H,17,18)/b3-1+
InChIKeyPKOHTXGALAOQLK-HNQUOIGGSA-N
XLogP0.85
TPSA111.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid
CID 59922998
(E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid
CID 59908808
(Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid
CID 59908801
methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate
CID 23500518
(Z)-2,7-diaminooct-4-enedioic acid
CID 90205978
amino (2R)-2-[(E)-5-amino-6-oxo-6-phenylmethoxyhex-2-enyl]azepane-1-carboxylate
CID 142113421
2-amino-3-(1-methylpiperidin-2-yl)propanoic acid
CID 83668031
(2R)-2-amino-3-(oxan-2-yl)propanoic acid
CID 106702780
(Z,2S)-2-amino-5-iodopent-4-enoic acid
CID 92531833
(Z,2S)-2-aminohex-4-enoic acid
CID 91998876
2-amino-3-[1-[(4-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 83982331
2-aminopent-4-enoic acid;cyclohexane
CID 174929503

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid?
The IUPAC name of (E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid (CID 23500534) is (E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid.
What is the SMILES notation for (E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid?
The canonical SMILES for (E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid is NC(C/C=C/CC1CCCCc2noc(=O)n21)C(=O)O.
What is the InChIKey of (E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid?
The InChIKey is PKOHTXGALAOQLK-HNQUOIGGSA-N. The full InChI is InChI=1S/C13H19N3O4/c14-10(12(17)18)7-3-1-5-9-6-2-4-8-11-15-20-13(19)16(9)11/h1,3,9-10H,2,4-8,14H2,(H,17,18)/b3-1+.
What are the key properties of (E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid?
(E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid is sourced from PubChem (CID 23500534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).