(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid

C28H52N2O6 — CID 100962390

IUPAC(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C28H52N2O6/c1-23(27(33)34)29-25(31)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26(32)30-24(2)28(35)36/h23-24H,3-22H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t23-,24-/m1/s1
InChIKeyFNOBHOKYAZHATP-DNQXCXABSA-N
MW512.73 g/mol
LogP5.97
Rot. Bonds25

About (2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid

(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid (PubChem CID 100962390) has the molecular formula C28H52N2O6 and a molecular weight of 512.73 g/mol. Its IUPAC name is (2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
PubChem CID100962390
Molecular FormulaC28H52N2O6
Molecular Weight512.73 g/mol
Exact Mass512.38
IUPAC Name(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C28H52N2O6/c1-23(27(33)34)29-25(31)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26(32)30-24(2)28(35)36/h23-24H,3-22H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t23-,24-/m1/s1
InChIKeyFNOBHOKYAZHATP-DNQXCXABSA-N
XLogP5.97
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
2-(hexanoylamino)propanoic acid
CID 2828500
5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207
5-[[(1R)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 143725442
(2S)-2-(4-chlorobutanoylamino)propanoic acid
CID 18600219
(2R)-2-[[(2R)-2-(8-aminooctanoylamino)propanoyl]amino]propanoic acid
CID 101100546
(2S)-2-(3-hydroxypropanoylamino)propanoic acid
CID 126726083
[4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium
CID 102170838
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid
CID 86588604
N,N'-di(propan-2-yl)decanediamide
CID 58997511
2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane
CID 159645214

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid (CID 100962390) is (2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid is C[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid?
The InChIKey is FNOBHOKYAZHATP-DNQXCXABSA-N. The full InChI is InChI=1S/C28H52N2O6/c1-23(27(33)34)29-25(31)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26(32)30-24(2)28(35)36/h23-24H,3-22H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t23-,24-/m1/s1.
What are the key properties of (2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid?
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid has a molecular weight of 512.73 g/mol, XLogP of 5.97, 25 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid is sourced from PubChem (CID 100962390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).