3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid

C13H15N3O5 — CID 75528842

IUPAC3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
SMILESCC(NC(=O)CC(=O)O)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C13H15N3O5/c1-7(15-10(17)6-11(18)19)13(21)16-9-5-3-2-4-8(9)12(14)20/h2-5,7H,6H2,1H3,(H2,14,20)(H,15,17)(H,16,21)(H,18,19)
InChIKeyGQSKRVQYDWZFKS-UHFFFAOYSA-N
MW293.28 g/mol
LogP-0.30
Rot. Bonds6

About 3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid

3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid (PubChem CID 75528842) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
PubChem CID75528842
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
SMILESCC(NC(=O)CC(=O)O)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C13H15N3O5/c1-7(15-10(17)6-11(18)19)13(21)16-9-5-3-2-4-8(9)12(14)20/h2-5,7H,6H2,1H3,(H2,14,20)(H,15,17)(H,16,21)(H,18,19)
InChIKeyGQSKRVQYDWZFKS-UHFFFAOYSA-N
XLogP-0.30
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid (CID 75528842) is 3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid is CC(NC(=O)CC(=O)O)C(=O)Nc1ccccc1C(N)=O.
What is the InChIKey of 3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid?
The InChIKey is GQSKRVQYDWZFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-7(15-10(17)6-11(18)19)13(21)16-9-5-3-2-4-8(9)12(14)20/h2-5,7H,6H2,1H3,(H2,14,20)(H,15,17)(H,16,21)(H,18,19).
What are the key properties of 3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid?
3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid has a molecular weight of 293.28 g/mol, XLogP of -0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 75528842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).