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

C9H13N3O3 — CID 174776240

IUPAC2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid
SMILESCCC(=O)C(c1cnc[nH]1)C(N)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-2-6(13)7(8(10)9(14)15)5-3-11-4-12-5/h3-4,7-8H,2,10H2,1H3,(H,11,12)(H,14,15)
InChIKeyFFDCZMOQSGWRNG-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.12
Rot. Bonds5

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

2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid (PubChem CID 174776240) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid
PubChem CID174776240
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid
SMILESCCC(=O)C(c1cnc[nH]1)C(N)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-2-6(13)7(8(10)9(14)15)5-3-11-4-12-5/h3-4,7-8H,2,10H2,1H3,(H,11,12)(H,14,15)
InChIKeyFFDCZMOQSGWRNG-UHFFFAOYSA-N
XLogP-0.12
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid
CID 69387162
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358
(1S)-1-(1H-imidazol-5-yl)propan-1-amine
CID 68653540
5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid
CID 90422441
2-(1H-imidazol-5-yl)propanoic acid;dihydrochloride
CID 67550386
methyl 2-amino-2-(1H-imidazol-5-yl)acetate
CID 20624250
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride
CID 174386105
2-(1H-imidazol-5-yl)-2-(methylamino)acetic acid
CID 20699086
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 71163498
(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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid (CID 174776240) is 2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid is CCC(=O)C(c1cnc[nH]1)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid?
The InChIKey is FFDCZMOQSGWRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-2-6(13)7(8(10)9(14)15)5-3-11-4-12-5/h3-4,7-8H,2,10H2,1H3,(H,11,12)(H,14,15).
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid?
2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid has a molecular weight of 211.22 g/mol, XLogP of -0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid is sourced from PubChem (CID 174776240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).