2-cyano-3-(methylamino)propanoic acid

C5H8N2O2 — CID 83694217

IUPAC2-cyano-3-(methylamino)propanoic acid
SMILESCNCC(C#N)C(=O)O
InChIInChI=1S/C5H8N2O2/c1-7-3-4(2-6)5(8)9/h4,7H,3H2,1H3,(H,8,9)
InChIKeyUHCHRSZRJCWMPU-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.57
Rot. Bonds3

About 2-cyano-3-(methylamino)propanoic acid

2-cyano-3-(methylamino)propanoic acid (PubChem CID 83694217) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2-cyano-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name2-cyano-3-(methylamino)propanoic acid
PubChem CID83694217
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name2-cyano-3-(methylamino)propanoic acid
SMILESCNCC(C#N)C(=O)O
InChIInChI=1S/C5H8N2O2/c1-7-3-4(2-6)5(8)9/h4,7H,3H2,1H3,(H,8,9)
InChIKeyUHCHRSZRJCWMPU-UHFFFAOYSA-N
XLogP-0.57
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(methylamino)propanoic acid?
The IUPAC name of 2-cyano-3-(methylamino)propanoic acid (CID 83694217) is 2-cyano-3-(methylamino)propanoic acid.
What is the SMILES notation for 2-cyano-3-(methylamino)propanoic acid?
The canonical SMILES for 2-cyano-3-(methylamino)propanoic acid is CNCC(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3-(methylamino)propanoic acid?
The InChIKey is UHCHRSZRJCWMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-7-3-4(2-6)5(8)9/h4,7H,3H2,1H3,(H,8,9).
What are the key properties of 2-cyano-3-(methylamino)propanoic acid?
2-cyano-3-(methylamino)propanoic acid has a molecular weight of 128.13 g/mol, XLogP of -0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(methylamino)propanoic acid is sourced from PubChem (CID 83694217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).