3-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-2-oxopropanoic acid

C9H12N2O5 — CID 87744507

IUPAC3-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-2-oxopropanoic acid
SMILESC=C(C)C(=O)NCC(=O)NCC(=O)C(=O)O
InChIInChI=1S/C9H12N2O5/c1-5(2)8(14)11-4-7(13)10-3-6(12)9(15)16/h1,3-4H2,2H3,(H,10,13)(H,11,14)(H,15,16)
InChIKeyGFLJMHOIHVCFFX-UHFFFAOYSA-N
MW228.20 g/mol
LogP-1.55
Rot. Bonds6

About 3-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-2-oxopropanoic acid

3-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-2-oxopropanoic acid (PubChem CID 87744507) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is 3-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-2-oxopropanoic acid
PubChem CID87744507
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name3-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-2-oxopropanoic acid
SMILESC=C(C)C(=O)NCC(=O)NCC(=O)C(=O)O
InChIInChI=1S/C9H12N2O5/c1-5(2)8(14)11-4-7(13)10-3-6(12)9(15)16/h1,3-4H2,2H3,(H,10,13)(H,11,14)(H,15,16)
InChIKeyGFLJMHOIHVCFFX-UHFFFAOYSA-N
XLogP-1.55
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-2-oxopropanoic acid?
The IUPAC name of 3-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-2-oxopropanoic acid (CID 87744507) is 3-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-2-oxopropanoic acid.
What is the SMILES notation for 3-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-2-oxopropanoic acid?
The canonical SMILES for 3-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-2-oxopropanoic acid is C=C(C)C(=O)NCC(=O)NCC(=O)C(=O)O.
What is the InChIKey of 3-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-2-oxopropanoic acid?
The InChIKey is GFLJMHOIHVCFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-5(2)8(14)11-4-7(13)10-3-6(12)9(15)16/h1,3-4H2,2H3,(H,10,13)(H,11,14)(H,15,16).
What are the key properties of 3-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-2-oxopropanoic acid?
3-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-2-oxopropanoic acid has a molecular weight of 228.20 g/mol, XLogP of -1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-2-oxopropanoic acid is sourced from PubChem (CID 87744507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).