3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid

C9H14N2O3 — CID 114418466

IUPAC3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid
SMILESC#CC(C)NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C9H14N2O3/c1-4-7(2)10-9(14)11(3)6-5-8(12)13/h1,7H,5-6H2,2-3H3,(H,10,14)(H,12,13)
InChIKeyYPIRUHJHNHFPFP-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.12
Rot. Bonds4

About 3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid

3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid (PubChem CID 114418466) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid
PubChem CID114418466
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid
SMILESC#CC(C)NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C9H14N2O3/c1-4-7(2)10-9(14)11(3)6-5-8(12)13/h1,7H,5-6H2,2-3H3,(H,10,14)(H,12,13)
InChIKeyYPIRUHJHNHFPFP-UHFFFAOYSA-N
XLogP0.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid (CID 114418466) is 3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid is C#CC(C)NC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid?
The InChIKey is YPIRUHJHNHFPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-7(2)10-9(14)11(3)6-5-8(12)13/h1,7H,5-6H2,2-3H3,(H,10,14)(H,12,13).
What are the key properties of 3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid?
3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid is sourced from PubChem (CID 114418466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).