(2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid

C26H50N2O5 — CID 57305074

IUPAC(2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid
SMILESCCCCCCCCCCCCCCCCCC[C@](N)(CCC(=O)OC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26(28,25(31)32)21-19-23(29)33-24(30)22(2)27/h22H,3-21,27-28H2,1-2H3,(H,31,32)/t22-,26-/m0/s1
InChIKeyWSCPHSSFLBOCGF-NVQXNPDNSA-N
MW470.70 g/mol
LogP5.62
Rot. Bonds22

About (2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid

(2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid (PubChem CID 57305074) has the molecular formula C26H50N2O5 and a molecular weight of 470.70 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid
PubChem CID57305074
Molecular FormulaC26H50N2O5
Molecular Weight470.70 g/mol
Exact Mass470.37
IUPAC Name(2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid
SMILESCCCCCCCCCCCCCCCCCC[C@](N)(CCC(=O)OC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26(28,25(31)32)21-19-23(29)33-24(30)22(2)27/h22H,3-21,27-28H2,1-2H3,(H,31,32)/t22-,26-/m0/s1
InChIKeyWSCPHSSFLBOCGF-NVQXNPDNSA-N
XLogP5.62
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid 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

[(2S)-2-aminopropanoyl] undecanoate
CID 90134834
2-amino-2-octadecylicosanoic acid
CID 18935913
CID 175702847
CID 175702847
2-amino-2-(4-aminobutyl)icosanoic acid;dihydrochloride
CID 20978392
bis(2-aminopropanoyl) butanedioate
CID 90109701
2-amino-2-(phosphonomethyl)dodecanoic acid
CID 151787801
2-amino-3-dodecanoyloxy-3-oxopropanoic acid
CID 135353047
(11Z,14Z)-2-amino-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoic acid
CID 146620095
[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino] 4-amino-4-butanoyloctadecanoate;2,2,2-trifluoroacetic acid
CID 175092101
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
CID 172853270
CID 172853270
CID 87243127
CID 87243127

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid?
The IUPAC name of (2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid (CID 57305074) is (2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid.
What is the SMILES notation for (2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid?
The canonical SMILES for (2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid is CCCCCCCCCCCCCCCCCC[C@](N)(CCC(=O)OC(=O)[C@H](C)N)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid?
The InChIKey is WSCPHSSFLBOCGF-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26(28,25(31)32)21-19-23(29)33-24(30)22(2)27/h22H,3-21,27-28H2,1-2H3,(H,31,32)/t22-,26-/m0/s1.
What are the key properties of (2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid?
(2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid has a molecular weight of 470.70 g/mol, XLogP of 5.62, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-[(2S)-2-aminopropanoyl]oxy-3-oxopropyl]icosanoic acid is sourced from PubChem (CID 57305074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).