(E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid

C8H11N3O2 — CID 103247770

IUPAC(E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NCCn1ccnc1
InChIInChI=1S/C8H11N3O2/c12-8(13)1-2-9-3-5-11-6-4-10-7-11/h1-2,4,6-7,9H,3,5H2,(H,12,13)/b2-1+
InChIKeyQQVHVIKSNBGWGW-OWOJBTEDSA-N
MW181.20 g/mol
LogP0.07
Rot. Bonds5

About (E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid

(E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid (PubChem CID 103247770) has the molecular formula C8H11N3O2 and a molecular weight of 181.20 g/mol. Its IUPAC name is (E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid
PubChem CID103247770
Molecular FormulaC8H11N3O2
Molecular Weight181.20 g/mol
Exact Mass181.09
IUPAC Name(E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NCCn1ccnc1
InChIInChI=1S/C8H11N3O2/c12-8(13)1-2-9-3-5-11-6-4-10-7-11/h1-2,4,6-7,9H,3,5H2,(H,12,13)/b2-1+
InChIKeyQQVHVIKSNBGWGW-OWOJBTEDSA-N
XLogP0.07
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-imidazol-1-ylethylurea
CID 61061185
(2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid
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6-(2-imidazol-1-ylethylamino)-6-oxohexanoic acid
CID 61325108
1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197
3-imidazol-1-ylpropanoic acid;hydrate
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2-[carboxymethyl(2-imidazol-1-ylethylcarbamoyl)amino]acetic acid
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ethane;3-imidazol-1-ylpropanoic acid
CID 169203734
N-(4-imidazol-1-ylbutyl)but-2-enamide
CID 78968417
acetic acid;1-decylimidazole
CID 175546754
2-hydroxy-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
CID 103429654
2-bromo-N-(2-imidazol-1-ylethyl)propanamide
CID 82108600
4-(2-imidazol-1-ylethylamino)cyclohexane-1-carboxylic acid
CID 60810197

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid (CID 103247770) is (E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid is O=C(O)/C=C/NCCn1ccnc1.
What is the InChIKey of (E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid?
The InChIKey is QQVHVIKSNBGWGW-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H11N3O2/c12-8(13)1-2-9-3-5-11-6-4-10-7-11/h1-2,4,6-7,9H,3,5H2,(H,12,13)/b2-1+.
What are the key properties of (E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid?
(E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid has a molecular weight of 181.20 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid is sourced from PubChem (CID 103247770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).