(2S)-2-(octadecanoylamino)butanedioic acid

C22H41NO5 — CID 15546269

IUPAC(2S)-2-(octadecanoylamino)butanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(22(27)28)18-21(25)26/h19H,2-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t19-/m0/s1
InChIKeyXWECHXDFKBPXQY-IBGZPJMESA-N
MW399.57 g/mol
LogP5.29
Rot. Bonds20

About (2S)-2-(octadecanoylamino)butanedioic acid

(2S)-2-(octadecanoylamino)butanedioic acid (PubChem CID 15546269) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is (2S)-2-(octadecanoylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(octadecanoylamino)butanedioic acid
PubChem CID15546269
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Name(2S)-2-(octadecanoylamino)butanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(22(27)28)18-21(25)26/h19H,2-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t19-/m0/s1
InChIKeyXWECHXDFKBPXQY-IBGZPJMESA-N
XLogP5.29
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.57
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Palmitoylglycine
CID 151008
N-Stearoyl glycine
CID 95070
Palmitoyl Alanine
CID 14961184
Disodium N-Lauroyl Aspartate
CID 14626387
Sodium Lauroyl Aspartate
CID 71587154
Zinc Lauroyl Aspartate
CID 71587853
N-docosanoylglycine
CID 21445006
2-Amino-6-(4-dodecanamidobutanamido)heptanedioic Acid
CID 51350165
(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid
CID 127025411
Zinc bis-(methyl palmitoyl aspartate)
CID 11855235
Tetracosanoylglycine
CID 53481665
Tricosanoylglycine
CID 45357456

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(octadecanoylamino)butanedioic acid?
The IUPAC name of (2S)-2-(octadecanoylamino)butanedioic acid (CID 15546269) is (2S)-2-(octadecanoylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(octadecanoylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(octadecanoylamino)butanedioic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(octadecanoylamino)butanedioic acid?
The InChIKey is XWECHXDFKBPXQY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(22(27)28)18-21(25)26/h19H,2-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-2-(octadecanoylamino)butanedioic acid?
(2S)-2-(octadecanoylamino)butanedioic acid has a molecular weight of 399.57 g/mol, XLogP of 5.29, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(octadecanoylamino)butanedioic acid is sourced from PubChem (CID 15546269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).