(E)-3-amino-2-prop-2-enylpent-2-enoic acid

C8H13NO2 — CID 87250381

IUPAC(E)-3-amino-2-prop-2-enylpent-2-enoic acid
SMILESC=CC/C(C(=O)O)=C(\N)CC
InChIInChI=1S/C8H13NO2/c1-3-5-6(8(10)11)7(9)4-2/h3H,1,4-5,9H2,2H3,(H,10,11)/b7-6+
InChIKeyXMBSOZDSBNKUQA-VOTSOKGWSA-N
MW155.20 g/mol
LogP1.27
Rot. Bonds4

About (E)-3-amino-2-prop-2-enylpent-2-enoic acid

(E)-3-amino-2-prop-2-enylpent-2-enoic acid (PubChem CID 87250381) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (E)-3-amino-2-prop-2-enylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-prop-2-enylpent-2-enoic acid
PubChem CID87250381
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(E)-3-amino-2-prop-2-enylpent-2-enoic acid
SMILESC=CC/C(C(=O)O)=C(\N)CC
InChIInChI=1S/C8H13NO2/c1-3-5-6(8(10)11)7(9)4-2/h3H,1,4-5,9H2,2H3,(H,10,11)/b7-6+
InChIKeyXMBSOZDSBNKUQA-VOTSOKGWSA-N
XLogP1.27
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-prop-2-enylpent-2-enoic acid?
The IUPAC name of (E)-3-amino-2-prop-2-enylpent-2-enoic acid (CID 87250381) is (E)-3-amino-2-prop-2-enylpent-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-prop-2-enylpent-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-prop-2-enylpent-2-enoic acid is C=CC/C(C(=O)O)=C(\N)CC.
What is the InChIKey of (E)-3-amino-2-prop-2-enylpent-2-enoic acid?
The InChIKey is XMBSOZDSBNKUQA-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-5-6(8(10)11)7(9)4-2/h3H,1,4-5,9H2,2H3,(H,10,11)/b7-6+.
What are the key properties of (E)-3-amino-2-prop-2-enylpent-2-enoic acid?
(E)-3-amino-2-prop-2-enylpent-2-enoic acid has a molecular weight of 155.20 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-prop-2-enylpent-2-enoic acid is sourced from PubChem (CID 87250381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).