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

C10H18N2O4 — CID 139063424

IUPAC(2R)-2-azaniumylpent-4-enoate;(2S)-2-azaniumylpent-4-enoate
SMILESC=CC[C@@H]([NH3+])C(=O)[O-].C=CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/2C5H9NO2/c2*1-2-3-4(6)5(7)8/h2*2,4H,1,3,6H2,(H,7,8)/t2*4-/m10/s1
InChIKeyNZXUIGGJDOUSLO-KRSQWWHXSA-N
MW230.26 g/mol
LogP-4.15
Rot. Bonds6

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

(2R)-2-azaniumylpent-4-enoate;(2S)-2-azaniumylpent-4-enoate (PubChem CID 139063424) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is (2R)-2-azaniumylpent-4-enoate;(2S)-2-azaniumylpent-4-enoate.

Molecular Properties

Compound Name(2R)-2-azaniumylpent-4-enoate;(2S)-2-azaniumylpent-4-enoate
PubChem CID139063424
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name(2R)-2-azaniumylpent-4-enoate;(2S)-2-azaniumylpent-4-enoate
SMILESC=CC[C@@H]([NH3+])C(=O)[O-].C=CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/2C5H9NO2/c2*1-2-3-4(6)5(7)8/h2*2,4H,1,3,6H2,(H,7,8)/t2*4-/m10/s1
InChIKeyNZXUIGGJDOUSLO-KRSQWWHXSA-N
XLogP-4.15
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-4.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R)-2-azaniumylpent-4-enoate;(2S)-2-azaniumylpent-4-enoate?
The IUPAC name of (2R)-2-azaniumylpent-4-enoate;(2S)-2-azaniumylpent-4-enoate (CID 139063424) is (2R)-2-azaniumylpent-4-enoate;(2S)-2-azaniumylpent-4-enoate.
What is the SMILES notation for (2R)-2-azaniumylpent-4-enoate;(2S)-2-azaniumylpent-4-enoate?
The canonical SMILES for (2R)-2-azaniumylpent-4-enoate;(2S)-2-azaniumylpent-4-enoate is C=CC[C@@H]([NH3+])C(=O)[O-].C=CC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumylpent-4-enoate;(2S)-2-azaniumylpent-4-enoate?
The InChIKey is NZXUIGGJDOUSLO-KRSQWWHXSA-N. The full InChI is InChI=1S/2C5H9NO2/c2*1-2-3-4(6)5(7)8/h2*2,4H,1,3,6H2,(H,7,8)/t2*4-/m10/s1.
What are the key properties of (2R)-2-azaniumylpent-4-enoate;(2S)-2-azaniumylpent-4-enoate?
(2R)-2-azaniumylpent-4-enoate;(2S)-2-azaniumylpent-4-enoate has a molecular weight of 230.26 g/mol, XLogP of -4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumylpent-4-enoate;(2S)-2-azaniumylpent-4-enoate is sourced from PubChem (CID 139063424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).