2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid

C10H15N3O3 — CID 103510498

IUPAC2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)c1cncn1C)C(=O)O
InChIInChI=1S/C10H15N3O3/c1-7(10(15)16)5-12(2)9(14)8-4-11-6-13(8)3/h4,6-7H,5H2,1-3H3,(H,15,16)
InChIKeyKSHLTDZBXKEDSY-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.21
Rot. Bonds4

About 2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid

2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid (PubChem CID 103510498) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid
PubChem CID103510498
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)c1cncn1C)C(=O)O
InChIInChI=1S/C10H15N3O3/c1-7(10(15)16)5-12(2)9(14)8-4-11-6-13(8)3/h4,6-7H,5H2,1-3H3,(H,15,16)
InChIKeyKSHLTDZBXKEDSY-UHFFFAOYSA-N
XLogP0.21
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid (CID 103510498) is 2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid is CC(CN(C)C(=O)c1cncn1C)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid?
The InChIKey is KSHLTDZBXKEDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-7(10(15)16)5-12(2)9(14)8-4-11-6-13(8)3/h4,6-7H,5H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid?
2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 103510498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).