(octadecanoylamino) 4-amino-4-oxobutanoate

C22H42N2O4 — CID 175587218

IUPAC(octadecanoylamino) 4-amino-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NOC(=O)CCC(N)=O
InChIInChI=1S/C22H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-28-22(27)19-18-20(23)25/h2-19H2,1H3,(H2,23,25)(H,24,26)
InChIKeyVNIAJFBPNSOUAQ-UHFFFAOYSA-N
MW398.59 g/mol
LogP5.09
Rot. Bonds19

About (octadecanoylamino) 4-amino-4-oxobutanoate

(octadecanoylamino) 4-amino-4-oxobutanoate (PubChem CID 175587218) has the molecular formula C22H42N2O4 and a molecular weight of 398.59 g/mol. Its IUPAC name is (octadecanoylamino) 4-amino-4-oxobutanoate.

Molecular Properties

Compound Name(octadecanoylamino) 4-amino-4-oxobutanoate
PubChem CID175587218
Molecular FormulaC22H42N2O4
Molecular Weight398.59 g/mol
Exact Mass398.31
IUPAC Name(octadecanoylamino) 4-amino-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NOC(=O)CCC(N)=O
InChIInChI=1S/C22H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-28-22(27)19-18-20(23)25/h2-19H2,1H3,(H2,23,25)(H,24,26)
InChIKeyVNIAJFBPNSOUAQ-UHFFFAOYSA-N
XLogP5.09
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (octadecanoylamino) 4-amino-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4-amino-4-oxobutanoyl)amino] hexadecanoate
CID 87091320
(octadecanoylamino) (Z)-octadec-9-enoate
CID 88515409
calcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid
CID 173298911
(hexadecanoylamino) 6-methylheptanoate
CID 88510507
N-hydroperoxynonanamide
CID 54468207
tetradecanamide
CID 175692014
nonacosanamide
CID 21105912
tetrapentacontanamide
CID 139682680
1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate
CID 175365208
6-[(4-amino-4-oxobutanoyl)amino]oxy-6-oxohexanoic acid
CID 174808609
dodecanamide;N-methylmethanamine
CID 159337435
octadecanamide;zinc
CID 87169213

Frequently Asked Questions

What is the IUPAC name of (octadecanoylamino) 4-amino-4-oxobutanoate?
The IUPAC name of (octadecanoylamino) 4-amino-4-oxobutanoate (CID 175587218) is (octadecanoylamino) 4-amino-4-oxobutanoate.
What is the SMILES notation for (octadecanoylamino) 4-amino-4-oxobutanoate?
The canonical SMILES for (octadecanoylamino) 4-amino-4-oxobutanoate is CCCCCCCCCCCCCCCCCC(=O)NOC(=O)CCC(N)=O.
What is the InChIKey of (octadecanoylamino) 4-amino-4-oxobutanoate?
The InChIKey is VNIAJFBPNSOUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-28-22(27)19-18-20(23)25/h2-19H2,1H3,(H2,23,25)(H,24,26).
What are the key properties of (octadecanoylamino) 4-amino-4-oxobutanoate?
(octadecanoylamino) 4-amino-4-oxobutanoate has a molecular weight of 398.59 g/mol, XLogP of 5.09, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (octadecanoylamino) 4-amino-4-oxobutanoate is sourced from PubChem (CID 175587218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).