2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid

C8H11N3O4 — CID 14832599

IUPAC2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid
SMILESN#CCN(CC#N)C(CO)(CO)C(=O)O
InChIInChI=1S/C8H11N3O4/c9-1-3-11(4-2-10)8(5-12,6-13)7(14)15/h12-13H,3-6H2,(H,14,15)
InChIKeyITNZWMSJHZGVGG-UHFFFAOYSA-N
MW213.19 g/mol
LogP-1.86
Rot. Bonds6

About 2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid

2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid (PubChem CID 14832599) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid.

Molecular Properties

Compound Name2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid
PubChem CID14832599
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid
SMILESN#CCN(CC#N)C(CO)(CO)C(=O)O
InChIInChI=1S/C8H11N3O4/c9-1-3-11(4-2-10)8(5-12,6-13)7(14)15/h12-13H,3-6H2,(H,14,15)
InChIKeyITNZWMSJHZGVGG-UHFFFAOYSA-N
XLogP-1.86
TPSA128.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid?
The IUPAC name of 2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid (CID 14832599) is 2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid.
What is the SMILES notation for 2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid?
The canonical SMILES for 2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid is N#CCN(CC#N)C(CO)(CO)C(=O)O.
What is the InChIKey of 2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid?
The InChIKey is ITNZWMSJHZGVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c9-1-3-11(4-2-10)8(5-12,6-13)7(14)15/h12-13H,3-6H2,(H,14,15).
What are the key properties of 2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid?
2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid has a molecular weight of 213.19 g/mol, XLogP of -1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(cyanomethyl)amino]-3-hydroxy-2-(hydroxymethyl)propanoic acid is sourced from PubChem (CID 14832599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).