4-(octadecylamino)-4-oxobutanoic acid

C22H43NO3 — CID 19855172

IUPAC4-(octadecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)O
InChIInChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26)
InChIKeyBKPCSYKXYHOPNR-UHFFFAOYSA-N
MW369.59 g/mol
LogP6.23
Rot. Bonds20

About 4-(octadecylamino)-4-oxobutanoic acid

4-(octadecylamino)-4-oxobutanoic acid (PubChem CID 19855172) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is 4-(octadecylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(octadecylamino)-4-oxobutanoic acid
PubChem CID19855172
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Name4-(octadecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)O
InChIInChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26)
InChIKeyBKPCSYKXYHOPNR-UHFFFAOYSA-N
XLogP6.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(octadecylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(octadecylamino)-4-oxobutanoic acid (CID 19855172) is 4-(octadecylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(octadecylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(octadecylamino)-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)O.
What is the InChIKey of 4-(octadecylamino)-4-oxobutanoic acid?
The InChIKey is BKPCSYKXYHOPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-(octadecylamino)-4-oxobutanoic acid?
4-(octadecylamino)-4-oxobutanoic acid has a molecular weight of 369.59 g/mol, XLogP of 6.23, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(octadecylamino)-4-oxobutanoic acid is sourced from PubChem (CID 19855172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).