2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C13H15N5O5 — CID 108801558

IUPAC2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CCn1ccc(=O)[nH]c1=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H15N5O5/c19-10(1-3-18-4-2-11(20)17-13(18)23)16-9(12(21)22)5-8-6-14-7-15-8/h2,4,6-7,9H,1,3,5H2,(H,14,15)(H,16,19)(H,21,22)(H,17,20,23)
InChIKeyBPQBASWRYHUSGK-UHFFFAOYSA-N
MW321.29 g/mol
LogP-1.54
Rot. Bonds7

About 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 108801558) has the molecular formula C13H15N5O5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID108801558
Molecular FormulaC13H15N5O5
Molecular Weight321.29 g/mol
Exact Mass321.11
IUPAC Name2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CCn1ccc(=O)[nH]c1=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H15N5O5/c19-10(1-3-18-4-2-11(20)17-13(18)23)16-9(12(21)22)5-8-6-14-7-15-8/h2,4,6-7,9H,1,3,5H2,(H,14,15)(H,16,19)(H,21,22)(H,17,20,23)
InChIKeyBPQBASWRYHUSGK-UHFFFAOYSA-N
XLogP-1.54
TPSA149.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 54503753
(2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096138
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894538
(2R)-2-[(2-ethoxyacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 28777519
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 77015010
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-5-oxopentanoic acid
CID 123421350
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71587844

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 108801558) is 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(CCn1ccc(=O)[nH]c1=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is BPQBASWRYHUSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O5/c19-10(1-3-18-4-2-11(20)17-13(18)23)16-9(12(21)22)5-8-6-14-7-15-8/h2,4,6-7,9H,1,3,5H2,(H,14,15)(H,16,19)(H,21,22)(H,17,20,23).
What are the key properties of 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 321.29 g/mol, XLogP of -1.54, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 108801558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).