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

C10H15N3O3 — CID 103510505

IUPAC2-[methyl-(3-methylimidazole-4-carbonyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1cncn1C
InChIInChI=1S/C10H15N3O3/c1-4-7(10(15)16)13(3)9(14)8-5-11-6-12(8)2/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyDDKRKALNGFJGHN-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.36
Rot. Bonds4

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

2-[methyl-(3-methylimidazole-4-carbonyl)amino]butanoic acid (PubChem CID 103510505) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-[methyl-(3-methylimidazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl-(3-methylimidazole-4-carbonyl)amino]butanoic acid
PubChem CID103510505
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name2-[methyl-(3-methylimidazole-4-carbonyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1cncn1C
InChIInChI=1S/C10H15N3O3/c1-4-7(10(15)16)13(3)9(14)8-5-11-6-12(8)2/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyDDKRKALNGFJGHN-UHFFFAOYSA-N
XLogP0.36
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 ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(3-methylimidazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[methyl-(3-methylimidazole-4-carbonyl)amino]butanoic acid (CID 103510505) is 2-[methyl-(3-methylimidazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[methyl-(3-methylimidazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[methyl-(3-methylimidazole-4-carbonyl)amino]butanoic acid is CCC(C(=O)O)N(C)C(=O)c1cncn1C.
What is the InChIKey of 2-[methyl-(3-methylimidazole-4-carbonyl)amino]butanoic acid?
The InChIKey is DDKRKALNGFJGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-4-7(10(15)16)13(3)9(14)8-5-11-6-12(8)2/h5-7H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-[methyl-(3-methylimidazole-4-carbonyl)amino]butanoic acid?
2-[methyl-(3-methylimidazole-4-carbonyl)amino]butanoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(3-methylimidazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 103510505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).