(E,2S)-2-azaniumyl-5-boronopent-4-enoate

C5H10BNO4 — CID 177399585

IUPAC(E,2S)-2-azaniumyl-5-boronopent-4-enoate
SMILES[NH3+][C@@H](C/C=C/B(O)O)C(=O)[O-]
InChIInChI=1S/C5H10BNO4/c7-4(5(8)9)2-1-3-6(10)11/h1,3-4,10-11H,2,7H2,(H,8,9)/b3-1+/t4-/m0/s1
InChIKeyOUJIGNMQBCCYRL-REJIZHKJSA-N
MW158.95 g/mol
LogP-3.69
Rot. Bonds4

About (E,2S)-2-azaniumyl-5-boronopent-4-enoate

(E,2S)-2-azaniumyl-5-boronopent-4-enoate (PubChem CID 177399585) has the molecular formula C5H10BNO4 and a molecular weight of 158.95 g/mol. Its IUPAC name is (E,2S)-2-azaniumyl-5-boronopent-4-enoate.

Molecular Properties

Compound Name(E,2S)-2-azaniumyl-5-boronopent-4-enoate
PubChem CID177399585
Molecular FormulaC5H10BNO4
Molecular Weight158.95 g/mol
Exact Mass159.07
IUPAC Name(E,2S)-2-azaniumyl-5-boronopent-4-enoate
SMILES[NH3+][C@@H](C/C=C/B(O)O)C(=O)[O-]
InChIInChI=1S/C5H10BNO4/c7-4(5(8)9)2-1-3-6(10)11/h1,3-4,10-11H,2,7H2,(H,8,9)/b3-1+/t4-/m0/s1
InChIKeyOUJIGNMQBCCYRL-REJIZHKJSA-N
XLogP-3.69
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.95
LogP ≤ 5-3.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-azaniumyl-5-boronopent-4-enoate?
The IUPAC name of (E,2S)-2-azaniumyl-5-boronopent-4-enoate (CID 177399585) is (E,2S)-2-azaniumyl-5-boronopent-4-enoate.
What is the SMILES notation for (E,2S)-2-azaniumyl-5-boronopent-4-enoate?
The canonical SMILES for (E,2S)-2-azaniumyl-5-boronopent-4-enoate is [NH3+][C@@H](C/C=C/B(O)O)C(=O)[O-].
What is the InChIKey of (E,2S)-2-azaniumyl-5-boronopent-4-enoate?
The InChIKey is OUJIGNMQBCCYRL-REJIZHKJSA-N. The full InChI is InChI=1S/C5H10BNO4/c7-4(5(8)9)2-1-3-6(10)11/h1,3-4,10-11H,2,7H2,(H,8,9)/b3-1+/t4-/m0/s1.
What are the key properties of (E,2S)-2-azaniumyl-5-boronopent-4-enoate?
(E,2S)-2-azaniumyl-5-boronopent-4-enoate has a molecular weight of 158.95 g/mol, XLogP of -3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-azaniumyl-5-boronopent-4-enoate is sourced from PubChem (CID 177399585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).