2-amino-2-(cyanomethyl)butanedioic acid

C6H8N2O4 — CID 19432074

IUPAC2-amino-2-(cyanomethyl)butanedioic acid
SMILESN#CCC(N)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8N2O4/c7-2-1-6(8,5(11)12)3-4(9)10/h1,3,8H2,(H,9,10)(H,11,12)
InChIKeyFLRMRQXQWAFPNG-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.84
Rot. Bonds4

About 2-amino-2-(cyanomethyl)butanedioic acid

2-amino-2-(cyanomethyl)butanedioic acid (PubChem CID 19432074) has the molecular formula C6H8N2O4 and a molecular weight of 172.14 g/mol. Its IUPAC name is 2-amino-2-(cyanomethyl)butanedioic acid.

Molecular Properties

Compound Name2-amino-2-(cyanomethyl)butanedioic acid
PubChem CID19432074
Molecular FormulaC6H8N2O4
Molecular Weight172.14 g/mol
Exact Mass172.05
IUPAC Name2-amino-2-(cyanomethyl)butanedioic acid
SMILESN#CCC(N)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8N2O4/c7-2-1-6(8,5(11)12)3-4(9)10/h1,3,8H2,(H,9,10)(H,11,12)
InChIKeyFLRMRQXQWAFPNG-UHFFFAOYSA-N
XLogP-0.84
TPSA124.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-6-borono-2-(cyanomethyl)hexanoic acid
CID 46849550
(2S)-2-amino-3-cyano-2-methylpropanoic acid
CID 45086571
3-amino-3-carbamoylpentanedioic acid
CID 174790870
3-amino-3-(carboxymethyl)pentanedioic acid;hydrochloride
CID 141270736
2-amino-2-hydroxybutanedioic acid
CID 10313218
2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid
CID 175228620
acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158026503
(2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid
CID 87481343
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
3,5-diamino-3,5-bis(carboxymethyl)heptanedioic acid
CID 11162546
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-aminoacetic acid;2-aminoacetonitrile
CID 174809835

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(cyanomethyl)butanedioic acid?
The IUPAC name of 2-amino-2-(cyanomethyl)butanedioic acid (CID 19432074) is 2-amino-2-(cyanomethyl)butanedioic acid.
What is the SMILES notation for 2-amino-2-(cyanomethyl)butanedioic acid?
The canonical SMILES for 2-amino-2-(cyanomethyl)butanedioic acid is N#CCC(N)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-2-(cyanomethyl)butanedioic acid?
The InChIKey is FLRMRQXQWAFPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4/c7-2-1-6(8,5(11)12)3-4(9)10/h1,3,8H2,(H,9,10)(H,11,12).
What are the key properties of 2-amino-2-(cyanomethyl)butanedioic acid?
2-amino-2-(cyanomethyl)butanedioic acid has a molecular weight of 172.14 g/mol, XLogP of -0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(cyanomethyl)butanedioic acid is sourced from PubChem (CID 19432074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).