2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid

C23H44N2O4 — CID 19421297

IUPAC2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(N)(CCC(N)=O)C(=O)O
InChIInChI=1S/C23H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)23(25,22(28)29)19-18-21(24)27/h2-19,25H2,1H3,(H2,24,27)(H,28,29)
InChIKeyRVHAVKCYVHBLTB-UHFFFAOYSA-N
MW412.62 g/mol
LogP4.86
Rot. Bonds21

About 2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid

2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid (PubChem CID 19421297) has the molecular formula C23H44N2O4 and a molecular weight of 412.62 g/mol. Its IUPAC name is 2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid.

Molecular Properties

Compound Name2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid
PubChem CID19421297
Molecular FormulaC23H44N2O4
Molecular Weight412.62 g/mol
Exact Mass412.33
IUPAC Name2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(N)(CCC(N)=O)C(=O)O
InChIInChI=1S/C23H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)23(25,22(28)29)19-18-21(24)27/h2-19,25H2,1H3,(H2,24,27)(H,28,29)
InChIKeyRVHAVKCYVHBLTB-UHFFFAOYSA-N
XLogP4.86
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.86
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

(2R)-2-amino-2-dodecanoylpentanedioic acid
CID 140563960
2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid
CID 174507484
(2R)-2,5-diamino-5-oxo-2-propanoylpentanoic acid
CID 57321719
2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid
CID 22044528
4-amino-4-hexadecanoyl-5-oxoicosanoic acid
CID 175586203
2-amino-2-[3-(ethylamino)-3-oxopropyl]-3-oxooctanoic acid
CID 151236930
2-amino-2-octanoylbutanedioic acid
CID 154684693
(2S)-2-amino-2-(2-methylpropyl)-3-oxodecanoic acid
CID 140785640
nonacosanamide
CID 21105912
tetrapentacontanamide
CID 139682680
tetradecanamide
CID 175692014
octadecanamide;hydrochloride
CID 87891779

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid?
The IUPAC name of 2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid (CID 19421297) is 2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid.
What is the SMILES notation for 2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid?
The canonical SMILES for 2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid is CCCCCCCCCCCCCCCCCC(=O)C(N)(CCC(N)=O)C(=O)O.
What is the InChIKey of 2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid?
The InChIKey is RVHAVKCYVHBLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)23(25,22(28)29)19-18-21(24)27/h2-19,25H2,1H3,(H2,24,27)(H,28,29).
What are the key properties of 2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid?
2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid has a molecular weight of 412.62 g/mol, XLogP of 4.86, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid is sourced from PubChem (CID 19421297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).