4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid

C10H17NO3 — CID 59324980

IUPAC4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid
SMILESC=CCN(C(=O)CCC(=O)O)C(C)C
InChIInChI=1S/C10H17NO3/c1-4-7-11(8(2)3)9(12)5-6-10(13)14/h4,8H,1,5-7H2,2-3H3,(H,13,14)
InChIKeyHRLSZTDFJKAMME-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.27
Rot. Bonds6

About 4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid

4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid (PubChem CID 59324980) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid
PubChem CID59324980
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid
SMILESC=CCN(C(=O)CCC(=O)O)C(C)C
InChIInChI=1S/C10H17NO3/c1-4-7-11(8(2)3)9(12)5-6-10(13)14/h4,8H,1,5-7H2,2-3H3,(H,13,14)
InChIKeyHRLSZTDFJKAMME-UHFFFAOYSA-N
XLogP1.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid?
The IUPAC name of 4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid (CID 59324980) is 4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid is C=CCN(C(=O)CCC(=O)O)C(C)C.
What is the InChIKey of 4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid?
The InChIKey is HRLSZTDFJKAMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-7-11(8(2)3)9(12)5-6-10(13)14/h4,8H,1,5-7H2,2-3H3,(H,13,14).
What are the key properties of 4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid?
4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid is sourced from PubChem (CID 59324980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).