5-amino-3-carbamoyl-3,4,4-trimethyl-5-oxopentanoic acid

C9H16N2O4 — CID 174465843

IUPAC5-amino-3-carbamoyl-3,4,4-trimethyl-5-oxopentanoic acid
SMILESCC(C)(C(N)=O)C(C)(CC(=O)O)C(N)=O
InChIInChI=1S/C9H16N2O4/c1-8(2,6(10)14)9(3,7(11)15)4-5(12)13/h4H2,1-3H3,(H2,10,14)(H2,11,15)(H,12,13)
InChIKeyAGPOZEFDQURUHA-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.54
Rot. Bonds5

About 5-amino-3-carbamoyl-3,4,4-trimethyl-5-oxopentanoic acid

5-amino-3-carbamoyl-3,4,4-trimethyl-5-oxopentanoic acid (PubChem CID 174465843) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 5-amino-3-carbamoyl-3,4,4-trimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-3-carbamoyl-3,4,4-trimethyl-5-oxopentanoic acid
PubChem CID174465843
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name5-amino-3-carbamoyl-3,4,4-trimethyl-5-oxopentanoic acid
SMILESCC(C)(C(N)=O)C(C)(CC(=O)O)C(N)=O
InChIInChI=1S/C9H16N2O4/c1-8(2,6(10)14)9(3,7(11)15)4-5(12)13/h4H2,1-3H3,(H2,10,14)(H2,11,15)(H,12,13)
InChIKeyAGPOZEFDQURUHA-UHFFFAOYSA-N
XLogP-0.54
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-carbamoyl-3,4,4-trimethyl-5-oxopentanoic acid?
The IUPAC name of 5-amino-3-carbamoyl-3,4,4-trimethyl-5-oxopentanoic acid (CID 174465843) is 5-amino-3-carbamoyl-3,4,4-trimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-3-carbamoyl-3,4,4-trimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-amino-3-carbamoyl-3,4,4-trimethyl-5-oxopentanoic acid is CC(C)(C(N)=O)C(C)(CC(=O)O)C(N)=O.
What is the InChIKey of 5-amino-3-carbamoyl-3,4,4-trimethyl-5-oxopentanoic acid?
The InChIKey is AGPOZEFDQURUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-8(2,6(10)14)9(3,7(11)15)4-5(12)13/h4H2,1-3H3,(H2,10,14)(H2,11,15)(H,12,13).
What are the key properties of 5-amino-3-carbamoyl-3,4,4-trimethyl-5-oxopentanoic acid?
5-amino-3-carbamoyl-3,4,4-trimethyl-5-oxopentanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-carbamoyl-3,4,4-trimethyl-5-oxopentanoic acid is sourced from PubChem (CID 174465843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).