2-(18-oxooctadecanoylamino)propanedioic acid

C21H37NO6 — CID 156679232

IUPAC2-(18-oxooctadecanoylamino)propanedioic acid
SMILESO=CCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(=O)O
InChIInChI=1S/C21H37NO6/c23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(24)22-19(20(25)26)21(27)28/h17,19H,1-16H2,(H,22,24)(H,25,26)(H,27,28)
InChIKeyXABCAGLSFVPILC-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.08
Rot. Bonds20

About 2-(18-oxooctadecanoylamino)propanedioic acid

2-(18-oxooctadecanoylamino)propanedioic acid (PubChem CID 156679232) has the molecular formula C21H37NO6 and a molecular weight of 399.53 g/mol. Its IUPAC name is 2-(18-oxooctadecanoylamino)propanedioic acid.

Molecular Properties

Compound Name2-(18-oxooctadecanoylamino)propanedioic acid
PubChem CID156679232
Molecular FormulaC21H37NO6
Molecular Weight399.53 g/mol
Exact Mass399.26
IUPAC Name2-(18-oxooctadecanoylamino)propanedioic acid
SMILESO=CCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(=O)O
InChIInChI=1S/C21H37NO6/c23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(24)22-19(20(25)26)21(27)28/h17,19H,1-16H2,(H,22,24)(H,25,26)(H,27,28)
InChIKeyXABCAGLSFVPILC-UHFFFAOYSA-N
XLogP4.08
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid
CID 91574406
2-(18-oxooctadecanoylamino)pentanoic acid
CID 123209154
2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid
CID 88607469
2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid
CID 87607697
N-methyl-18-oxooctadecanamide
CID 145081820
2-oxododecanedial
CID 175394430
methyl 13-oxotridecanoate
CID 10331995
methyl 10-oxodecanoate
CID 519005
12-oxododecanamide
CID 54019408
17-oxoheptadecanamide
CID 54112129
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
6,19-dioxononadecanoic acid
CID 174486192

Frequently Asked Questions

What is the IUPAC name of 2-(18-oxooctadecanoylamino)propanedioic acid?
The IUPAC name of 2-(18-oxooctadecanoylamino)propanedioic acid (CID 156679232) is 2-(18-oxooctadecanoylamino)propanedioic acid.
What is the SMILES notation for 2-(18-oxooctadecanoylamino)propanedioic acid?
The canonical SMILES for 2-(18-oxooctadecanoylamino)propanedioic acid is O=CCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(18-oxooctadecanoylamino)propanedioic acid?
The InChIKey is XABCAGLSFVPILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO6/c23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(24)22-19(20(25)26)21(27)28/h17,19H,1-16H2,(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 2-(18-oxooctadecanoylamino)propanedioic acid?
2-(18-oxooctadecanoylamino)propanedioic acid has a molecular weight of 399.53 g/mol, XLogP of 4.08, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18-oxooctadecanoylamino)propanedioic acid is sourced from PubChem (CID 156679232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).