2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid

C7H7N3O2 — CID 146239265

IUPAC2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid
SMILESNC(C#Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C7H7N3O2/c8-6(7(11)12)2-1-5-3-9-4-10-5/h3-4,6H,8H2,(H,9,10)(H,11,12)
InChIKeyXHRYMRHXMHWMAL-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.83
Rot. Bonds1

About 2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid

2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid (PubChem CID 146239265) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid.

Molecular Properties

Compound Name2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid
PubChem CID146239265
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid
SMILESNC(C#Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C7H7N3O2/c8-6(7(11)12)2-1-5-3-9-4-10-5/h3-4,6H,8H2,(H,9,10)(H,11,12)
InChIKeyXHRYMRHXMHWMAL-UHFFFAOYSA-N
XLogP-0.83
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 163765729
5-but-1-ynyl-1H-imidazole
CID 141192451
2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid
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(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
2-(1H-imidazol-5-yl)propanoic acid;dihydrochloride
CID 67550386
(2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid
CID 69387162

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid?
The IUPAC name of 2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid (CID 146239265) is 2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid.
What is the SMILES notation for 2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid?
The canonical SMILES for 2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid is NC(C#Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid?
The InChIKey is XHRYMRHXMHWMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c8-6(7(11)12)2-1-5-3-9-4-10-5/h3-4,6H,8H2,(H,9,10)(H,11,12).
What are the key properties of 2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid?
2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid has a molecular weight of 165.15 g/mol, XLogP of -0.83, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid is sourced from PubChem (CID 146239265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).