2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid

C22H44N2O3 — CID 22044528

IUPAC2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(N)(CCCCN)C(=O)O
InChIInChI=1S/C22H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(25)22(24,21(26)27)18-15-16-19-23/h2-19,23-24H2,1H3,(H,26,27)
InChIKeyQKGJAGHDVWEKKW-UHFFFAOYSA-N
MW384.61 g/mol
LogP4.95
Rot. Bonds20

About 2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid

2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid (PubChem CID 22044528) has the molecular formula C22H44N2O3 and a molecular weight of 384.61 g/mol. Its IUPAC name is 2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid.

Molecular Properties

Compound Name2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid
PubChem CID22044528
Molecular FormulaC22H44N2O3
Molecular Weight384.61 g/mol
Exact Mass384.34
IUPAC Name2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(N)(CCCCN)C(=O)O
InChIInChI=1S/C22H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(25)22(24,21(26)27)18-15-16-19-23/h2-19,23-24H2,1H3,(H,26,27)
InChIKeyQKGJAGHDVWEKKW-UHFFFAOYSA-N
XLogP4.95
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid
CID 174507484
(2R)-2-amino-2-dodecanoylpentanedioic acid
CID 140563960
2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid
CID 19421297
2-amino-2-octanoylbutanedioic acid
CID 154684693
2-amino-2-(4-aminobutyl)icosanoic acid;dihydrochloride
CID 20978392
4-amino-4-hexadecanoyl-5-oxoicosanoic acid
CID 175586203
(2S)-2-amino-2-(2-methylpropyl)-3-oxodecanoic acid
CID 140785640
2-amino-2-[3-(ethylamino)-3-oxopropyl]-3-oxooctanoic acid
CID 151236930
(2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid
CID 54251917
decan-1-amine;2,2-dihydroxyoctadecanoic acid
CID 158461548
sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine
CID 174902182
(2R)-2-acetyl-2,6-diaminohexanoic acid
CID 22853479

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid?
The IUPAC name of 2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid (CID 22044528) is 2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid.
What is the SMILES notation for 2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid?
The canonical SMILES for 2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid is CCCCCCCCCCCCCCCC(=O)C(N)(CCCCN)C(=O)O.
What is the InChIKey of 2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid?
The InChIKey is QKGJAGHDVWEKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(25)22(24,21(26)27)18-15-16-19-23/h2-19,23-24H2,1H3,(H,26,27).
What are the key properties of 2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid?
2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid has a molecular weight of 384.61 g/mol, XLogP of 4.95, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid is sourced from PubChem (CID 22044528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).