(Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid

C16H19N3O2 — CID 89448322

IUPAC(Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid
SMILESNCC/C=C(/Cc1cn(Cc2ccccc2)cn1)C(=O)O
InChIInChI=1S/C16H19N3O2/c17-8-4-7-14(16(20)21)9-15-11-19(12-18-15)10-13-5-2-1-3-6-13/h1-3,5-7,11-12H,4,8-10,17H2,(H,20,21)/b14-7-
InChIKeyHUJZSLLSHJPMDH-AUWJEWJLSA-N
MW285.35 g/mol
LogP1.83
Rot. Bonds7

About (Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid

(Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid (PubChem CID 89448322) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid
PubChem CID89448322
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid
SMILESNCC/C=C(/Cc1cn(Cc2ccccc2)cn1)C(=O)O
InChIInChI=1S/C16H19N3O2/c17-8-4-7-14(16(20)21)9-15-11-19(12-18-15)10-13-5-2-1-3-6-13/h1-3,5-7,11-12H,4,8-10,17H2,(H,20,21)/b14-7-
InChIKeyHUJZSLLSHJPMDH-AUWJEWJLSA-N
XLogP1.83
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid?
The IUPAC name of (Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid (CID 89448322) is (Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid.
What is the SMILES notation for (Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid?
The canonical SMILES for (Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid is NCC/C=C(/Cc1cn(Cc2ccccc2)cn1)C(=O)O.
What is the InChIKey of (Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid?
The InChIKey is HUJZSLLSHJPMDH-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H19N3O2/c17-8-4-7-14(16(20)21)9-15-11-19(12-18-15)10-13-5-2-1-3-6-13/h1-3,5-7,11-12H,4,8-10,17H2,(H,20,21)/b14-7-.
What are the key properties of (Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid?
(Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid has a molecular weight of 285.35 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid is sourced from PubChem (CID 89448322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).