2-cyano-2-(propanoylamino)acetic acid

C6H8N2O3 — CID 131045634

IUPAC2-cyano-2-(propanoylamino)acetic acid
SMILESCCC(=O)NC(C#N)C(=O)O
InChIInChI=1S/C6H8N2O3/c1-2-5(9)8-4(3-7)6(10)11/h4H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyVDBJUVFJXPZCSF-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.51
Rot. Bonds3

About 2-cyano-2-(propanoylamino)acetic acid

2-cyano-2-(propanoylamino)acetic acid (PubChem CID 131045634) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 2-cyano-2-(propanoylamino)acetic acid.

Molecular Properties

Compound Name2-cyano-2-(propanoylamino)acetic acid
PubChem CID131045634
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name2-cyano-2-(propanoylamino)acetic acid
SMILESCCC(=O)NC(C#N)C(=O)O
InChIInChI=1S/C6H8N2O3/c1-2-5(9)8-4(3-7)6(10)11/h4H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyVDBJUVFJXPZCSF-UHFFFAOYSA-N
XLogP-0.51
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-2-(ethylamino)acetic acid
CID 54558762
2-cyano-2-(methylamino)acetic acid
CID 154288387
2-cyano-2-hydrazinylacetic acid
CID 151714867
3-hydroxy-2-(propanoylamino)propanoic acid
CID 11845678
N-propan-2-ylpropanamide;dihydrochloride
CID 172679019
butane;2-cyanopropanoic acid
CID 87498788
(2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 90455527
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid
CID 154944935
N-(1-cyanoethyl)butanamide
CID 61120062
4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid
CID 23556652
N-methylpropanamide;propane
CID 91316585

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(propanoylamino)acetic acid?
The IUPAC name of 2-cyano-2-(propanoylamino)acetic acid (CID 131045634) is 2-cyano-2-(propanoylamino)acetic acid.
What is the SMILES notation for 2-cyano-2-(propanoylamino)acetic acid?
The canonical SMILES for 2-cyano-2-(propanoylamino)acetic acid is CCC(=O)NC(C#N)C(=O)O.
What is the InChIKey of 2-cyano-2-(propanoylamino)acetic acid?
The InChIKey is VDBJUVFJXPZCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-2-5(9)8-4(3-7)6(10)11/h4H,2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-cyano-2-(propanoylamino)acetic acid?
2-cyano-2-(propanoylamino)acetic acid has a molecular weight of 156.14 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(propanoylamino)acetic acid is sourced from PubChem (CID 131045634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).