(2S)-2-azaniumylpent-4-enoate

C5H9NO2 — CID 6994429

IUPAC(2S)-2-azaniumylpent-4-enoate
SMILESC=CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1
InChIKeyWNNNWFKQCKFSDK-BYPYZUCNSA-N
MW115.13 g/mol
LogP-2.08
Rot. Bonds3

About (2S)-2-azaniumylpent-4-enoate

(2S)-2-azaniumylpent-4-enoate (PubChem CID 6994429) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is (2S)-2-azaniumylpent-4-enoate.

Molecular Properties

Compound Name(2S)-2-azaniumylpent-4-enoate
PubChem CID6994429
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name(2S)-2-azaniumylpent-4-enoate
SMILESC=CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1
InChIKeyWNNNWFKQCKFSDK-BYPYZUCNSA-N
XLogP-2.08
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 5-2.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumylpent-4-enoate?
The IUPAC name of (2S)-2-azaniumylpent-4-enoate (CID 6994429) is (2S)-2-azaniumylpent-4-enoate.
What is the SMILES notation for (2S)-2-azaniumylpent-4-enoate?
The canonical SMILES for (2S)-2-azaniumylpent-4-enoate is C=CC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumylpent-4-enoate?
The InChIKey is WNNNWFKQCKFSDK-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1.
What are the key properties of (2S)-2-azaniumylpent-4-enoate?
(2S)-2-azaniumylpent-4-enoate has a molecular weight of 115.13 g/mol, XLogP of -2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumylpent-4-enoate is sourced from PubChem (CID 6994429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).