5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C13H16N2O6 — CID 151942268

IUPAC5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=C(C(=O)NCCC(N)=O)C=C(C(=O)O)C1
InChIInChI=1S/C13H16N2O6/c1-13(12(20)21)5-7(4-8(6-13)11(18)19)10(17)15-3-2-9(14)16/h4-5H,2-3,6H2,1H3,(H2,14,16)(H,15,17)(H,18,19)(H,20,21)
InChIKeyTUXUNOWQXFNBPG-UHFFFAOYSA-N
MW296.28 g/mol
LogP-0.59
Rot. Bonds6

About 5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 151942268) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID151942268
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=C(C(=O)NCCC(N)=O)C=C(C(=O)O)C1
InChIInChI=1S/C13H16N2O6/c1-13(12(20)21)5-7(4-8(6-13)11(18)19)10(17)15-3-2-9(14)16/h4-5H,2-3,6H2,1H3,(H2,14,16)(H,15,17)(H,18,19)(H,20,21)
InChIKeyTUXUNOWQXFNBPG-UHFFFAOYSA-N
XLogP-0.59
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 151942268) is 5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=C(C(=O)NCCC(N)=O)C=C(C(=O)O)C1.
What is the InChIKey of 5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is TUXUNOWQXFNBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-13(12(20)21)5-7(4-8(6-13)11(18)19)10(17)15-3-2-9(14)16/h4-5H,2-3,6H2,1H3,(H2,14,16)(H,15,17)(H,18,19)(H,20,21).
What are the key properties of 5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 296.28 g/mol, XLogP of -0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 151942268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).