4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid

C10H17NO3 — CID 19890480

IUPAC4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid
SMILESC=C(C(=O)O)C(C)C(=O)NCCCC
InChIInChI=1S/C10H17NO3/c1-4-5-6-11-9(12)7(2)8(3)10(13)14/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyPBDOABLCXHJOKJ-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.18
Rot. Bonds6

About 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid

4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid (PubChem CID 19890480) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid
PubChem CID19890480
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid
SMILESC=C(C(=O)O)C(C)C(=O)NCCCC
InChIInChI=1S/C10H17NO3/c1-4-5-6-11-9(12)7(2)8(3)10(13)14/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyPBDOABLCXHJOKJ-UHFFFAOYSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid (CID 19890480) is 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid is C=C(C(=O)O)C(C)C(=O)NCCCC.
What is the InChIKey of 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid?
The InChIKey is PBDOABLCXHJOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-5-6-11-9(12)7(2)8(3)10(13)14/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid?
4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 19890480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).