4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid

C14H20N4O8 — CID 172564715

IUPAC4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid
SMILESCC(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)NCCCC(=O)O.O=CO
InChIInChI=1S/C13H18N4O6.CH2O2/c1-8(12(22)14-5-2-3-11(20)21)15-10(19)7-17-6-4-9(18)16-13(17)23;2-1-3/h4,6,8H,2-3,5,7H2,1H3,(H,14,22)(H,15,19)(H,20,21)(H,16,18,23);1H,(H,2,3)
InChIKeyNMAWPIOHICDVLL-UHFFFAOYSA-N
MW372.33 g/mol
LogP-2.28
Rot. Bonds8

About 4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid

4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid (PubChem CID 172564715) has the molecular formula C14H20N4O8 and a molecular weight of 372.33 g/mol. Its IUPAC name is 4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid.

Molecular Properties

Compound Name4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid
PubChem CID172564715
Molecular FormulaC14H20N4O8
Molecular Weight372.33 g/mol
Exact Mass372.13
IUPAC Name4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid
SMILESCC(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)NCCCC(=O)O.O=CO
InChIInChI=1S/C13H18N4O6.CH2O2/c1-8(12(22)14-5-2-3-11(20)21)15-10(19)7-17-6-4-9(18)16-13(17)23;2-1-3/h4,6,8H,2-3,5,7H2,1H3,(H,14,22)(H,15,19)(H,20,21)(H,16,18,23);1H,(H,2,3)
InChIKeyNMAWPIOHICDVLL-UHFFFAOYSA-N
XLogP-2.28
TPSA187.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 5-2.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid
CID 108788657
5-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 82682929
2-(2,4-dioxopyrimidin-1-yl)-N-methylacetamide
CID 60699315
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 43170165
6-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]hexanoic acid
CID 108788654
2-(2,4-dioxopyrimidin-1-yl)-N-[(2S)-2-hydroxypropyl]acetamide
CID 83030551
2-(2,4-dioxopyrimidin-1-yl)-N-propylacetamide
CID 30662441
(2S)-4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-hydroxybutanoic acid
CID 107834517
2-(2,4-dioxopyrimidin-1-yl)-N-(1-hydroxypentan-3-yl)acetamide
CID 113264415
2-(2,4-dioxopyrimidin-1-yl)acetohydrazide
CID 43236986
3-(2,4-dioxopyrimidin-1-yl)-N-[10-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]decyl]propanamide
CID 100981619
N-(2-chloroprop-2-enyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 115636712

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid?
The IUPAC name of 4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid (CID 172564715) is 4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid.
What is the SMILES notation for 4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid?
The canonical SMILES for 4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid is CC(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)NCCCC(=O)O.O=CO.
What is the InChIKey of 4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid?
The InChIKey is NMAWPIOHICDVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O6.CH2O2/c1-8(12(22)14-5-2-3-11(20)21)15-10(19)7-17-6-4-9(18)16-13(17)23;2-1-3/h4,6,8H,2-3,5,7H2,1H3,(H,14,22)(H,15,19)(H,20,21)(H,16,18,23);1H,(H,2,3).
What are the key properties of 4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid?
4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid has a molecular weight of 372.33 g/mol, XLogP of -2.28, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]butanoic acid;formic acid is sourced from PubChem (CID 172564715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).