2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid

C8H13NO3 — CID 54203182

IUPAC2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid
SMILESCCC(C)C(=CC(N)=O)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-5(2)6(8(11)12)4-7(9)10/h4-5H,3H2,1-2H3,(H2,9,10)(H,11,12)
InChIKeyPQQVNPIOOBTPIR-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.53
Rot. Bonds4

About 2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid

2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid (PubChem CID 54203182) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid
PubChem CID54203182
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid
SMILESCCC(C)C(=CC(N)=O)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-5(2)6(8(11)12)4-7(9)10/h4-5H,3H2,1-2H3,(H2,9,10)(H,11,12)
InChIKeyPQQVNPIOOBTPIR-UHFFFAOYSA-N
XLogP0.53
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethylidene-3-methylpentanoic acid
CID 53446763
(2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid
CID 87065606
(2E)-2-butan-2-ylpenta-2,4-dienoic acid
CID 129274160
2-(2-amino-2-oxoethylidene)-3-triethoxysilylpentanoic acid
CID 73414943
1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one
CID 153484564
methane;2-methylbutanamide
CID 158835184
2-methylbutanamide;oxaldehyde
CID 90898555
calcium 3-methyl-2-oxopentanoic acid
CID 42613103
sodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride
CID 173229227
ethane;2-methylbutanoic acid
CID 87621166
methane;(2S)-2-methylbutanoic acid
CID 159302978
iron;2-methylbutanoic acid
CID 175205801

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid?
The IUPAC name of 2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid (CID 54203182) is 2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid.
What is the SMILES notation for 2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid?
The canonical SMILES for 2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid is CCC(C)C(=CC(N)=O)C(=O)O.
What is the InChIKey of 2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid?
The InChIKey is PQQVNPIOOBTPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-5(2)6(8(11)12)4-7(9)10/h4-5H,3H2,1-2H3,(H2,9,10)(H,11,12).
What are the key properties of 2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid?
2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid is sourced from PubChem (CID 54203182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).