(E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium

C9H17N3O3 — CID 135565324

IUPAC(E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium
SMILESC/C=C/C(=O)NC[C@H](C(C)C)/[N+]([O-])=N\O
InChIInChI=1S/C9H17N3O3/c1-4-5-9(13)10-6-8(7(2)3)12(15)11-14/h4-5,7-8,14H,6H2,1-3H3,(H,10,13)/b5-4+,12-11+/t8-/m1/s1
InChIKeyXMPRFBUTGLVJQS-HTQCVBHVSA-N
MW215.25 g/mol
LogP1.05
Rot. Bonds5

About (E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium

(E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium (PubChem CID 135565324) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium.

Molecular Properties

Compound Name(E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium
PubChem CID135565324
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name(E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium
SMILESC/C=C/C(=O)NC[C@H](C(C)C)/[N+]([O-])=N\O
InChIInChI=1S/C9H17N3O3/c1-4-5-9(13)10-6-8(7(2)3)12(15)11-14/h4-5,7-8,14H,6H2,1-3H3,(H,10,13)/b5-4+,12-11+/t8-/m1/s1
InChIKeyXMPRFBUTGLVJQS-HTQCVBHVSA-N
XLogP1.05
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium?
The IUPAC name of (E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium (CID 135565324) is (E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium.
What is the SMILES notation for (E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium?
The canonical SMILES for (E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium is C/C=C/C(=O)NC[C@H](C(C)C)/[N+]([O-])=N\O.
What is the InChIKey of (E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium?
The InChIKey is XMPRFBUTGLVJQS-HTQCVBHVSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-4-5-9(13)10-6-8(7(2)3)12(15)11-14/h4-5,7-8,14H,6H2,1-3H3,(H,10,13)/b5-4+,12-11+/t8-/m1/s1.
What are the key properties of (E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium?
(E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium has a molecular weight of 215.25 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium is sourced from PubChem (CID 135565324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).