2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid

C10H12IN3O4 — CID 66341982

IUPAC2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1cnc(C)c(I)c1=O)C(=O)O
InChIInChI=1S/C10H12IN3O4/c1-5-8(11)9(16)14(4-12-5)3-7(10(17)18)13-6(2)15/h4,7H,3H2,1-2H3,(H,13,15)(H,17,18)
InChIKeyULVODNQCUUSBBB-UHFFFAOYSA-N
MW365.13 g/mol
LogP-0.25
Rot. Bonds4

About 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid

2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid (PubChem CID 66341982) has the molecular formula C10H12IN3O4 and a molecular weight of 365.13 g/mol. Its IUPAC name is 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
PubChem CID66341982
Molecular FormulaC10H12IN3O4
Molecular Weight365.13 g/mol
Exact Mass364.99
IUPAC Name2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1cnc(C)c(I)c1=O)C(=O)O
InChIInChI=1S/C10H12IN3O4/c1-5-8(11)9(16)14(4-12-5)3-7(10(17)18)13-6(2)15/h4,7H,3H2,1-2H3,(H,13,15)(H,17,18)
InChIKeyULVODNQCUUSBBB-UHFFFAOYSA-N
XLogP-0.25
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.13
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid (CID 66341982) is 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid is CC(=O)NC(Cn1cnc(C)c(I)c1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is ULVODNQCUUSBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3O4/c1-5-8(11)9(16)14(4-12-5)3-7(10(17)18)13-6(2)15/h4,7H,3H2,1-2H3,(H,13,15)(H,17,18).
What are the key properties of 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 365.13 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 66341982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).