7-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid

C14H21N3O5 — CID 119227243

IUPAC7-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid
SMILESCn1c(=O)ccn(CC(=O)NCCCCCCC(=O)O)c1=O
InChIInChI=1S/C14H21N3O5/c1-16-12(19)7-9-17(14(16)22)10-11(18)15-8-5-3-2-4-6-13(20)21/h7,9H,2-6,8,10H2,1H3,(H,15,18)(H,20,21)
InChIKeyPQBBGVYJHMPXIK-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.30
Rot. Bonds9

About 7-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid

7-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid (PubChem CID 119227243) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is 7-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid
PubChem CID119227243
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name7-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid
SMILESCn1c(=O)ccn(CC(=O)NCCCCCCC(=O)O)c1=O
InChIInChI=1S/C14H21N3O5/c1-16-12(19)7-9-17(14(16)22)10-11(18)15-8-5-3-2-4-6-13(20)21/h7,9H,2-6,8,10H2,1H3,(H,15,18)(H,20,21)
InChIKeyPQBBGVYJHMPXIK-UHFFFAOYSA-N
XLogP-0.30
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid (CID 119227243) is 7-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid is Cn1c(=O)ccn(CC(=O)NCCCCCCC(=O)O)c1=O.
What is the InChIKey of 7-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid?
The InChIKey is PQBBGVYJHMPXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-16-12(19)7-9-17(14(16)22)10-11(18)15-8-5-3-2-4-6-13(20)21/h7,9H,2-6,8,10H2,1H3,(H,15,18)(H,20,21).
What are the key properties of 7-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid?
7-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid has a molecular weight of 311.34 g/mol, XLogP of -0.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid is sourced from PubChem (CID 119227243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).