6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid

C12H17N3O3 — CID 129303294

IUPAC6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)/C=C/c1cnc[nH]1
InChIInChI=1S/C12H17N3O3/c16-11(6-5-10-8-13-9-15-10)14-7-3-1-2-4-12(17)18/h5-6,8-9H,1-4,7H2,(H,13,15)(H,14,16)(H,17,18)/b6-5+
InChIKeyYPYZDQXGRFJJSU-AATRIKPKSA-N
MW251.29 g/mol
LogP1.18
Rot. Bonds8

About 6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid

6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid (PubChem CID 129303294) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid
PubChem CID129303294
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)/C=C/c1cnc[nH]1
InChIInChI=1S/C12H17N3O3/c16-11(6-5-10-8-13-9-15-10)14-7-3-1-2-4-12(17)18/h5-6,8-9H,1-4,7H2,(H,13,15)(H,14,16)(H,17,18)/b6-5+
InChIKeyYPYZDQXGRFJJSU-AATRIKPKSA-N
XLogP1.18
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]prop-2-enamide
CID 6443545
(E)-N-ethyl-3-(1H-imidazol-5-yl)prop-2-enamide
CID 25129634
7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid
CID 74872321
19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid
CID 88731152
7-[[(Z)-3-carboxyprop-2-enoyl]amino]heptanoic acid
CID 10776610
2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 68753228
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid
CID 77016475
7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid
CID 43240080
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid
CID 43091711
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449

Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid (CID 129303294) is 6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)/C=C/c1cnc[nH]1.
What is the InChIKey of 6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is YPYZDQXGRFJJSU-AATRIKPKSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-11(6-5-10-8-13-9-15-10)14-7-3-1-2-4-12(17)18/h5-6,8-9H,1-4,7H2,(H,13,15)(H,14,16)(H,17,18)/b6-5+.
What are the key properties of 6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid?
6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 129303294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).