2-(octadecylamino)pentanedioic acid

C23H45NO4 — CID 18765951

IUPAC2-(octadecylamino)pentanedioic acid
SMILESCCCCCCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)O
InChIInChI=1S/C23H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23(27)28)18-19-22(25)26/h21,24H,2-20H2,1H3,(H,25,26)(H,27,28)
InChIKeyFJVWEMXTRKQOPG-UHFFFAOYSA-N
MW399.62 g/mol
LogP6.16
Rot. Bonds22

About 2-(octadecylamino)pentanedioic acid

2-(octadecylamino)pentanedioic acid (PubChem CID 18765951) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-(octadecylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(octadecylamino)pentanedioic acid
PubChem CID18765951
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Name2-(octadecylamino)pentanedioic acid
SMILESCCCCCCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)O
InChIInChI=1S/C23H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23(27)28)18-19-22(25)26/h21,24H,2-20H2,1H3,(H,25,26)(H,27,28)
InChIKeyFJVWEMXTRKQOPG-UHFFFAOYSA-N
XLogP6.16
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.16
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

(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid
CID 151267787
N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid
CID 175330066
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
2-(dodecylamino)hexanoic acid
CID 139637216
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
2-(pentylamino)octanoic acid
CID 129188286
(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid
CID 54197228
(2S)-5-amino-2-(dodecylamino)-5-oxopentanoic acid;hydrochloride
CID 174954933
2-(decylamino)butanedioic acid
CID 11162902

Frequently Asked Questions

What is the IUPAC name of 2-(octadecylamino)pentanedioic acid?
The IUPAC name of 2-(octadecylamino)pentanedioic acid (CID 18765951) is 2-(octadecylamino)pentanedioic acid.
What is the SMILES notation for 2-(octadecylamino)pentanedioic acid?
The canonical SMILES for 2-(octadecylamino)pentanedioic acid is CCCCCCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(octadecylamino)pentanedioic acid?
The InChIKey is FJVWEMXTRKQOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23(27)28)18-19-22(25)26/h21,24H,2-20H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-(octadecylamino)pentanedioic acid?
2-(octadecylamino)pentanedioic acid has a molecular weight of 399.62 g/mol, XLogP of 6.16, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadecylamino)pentanedioic acid is sourced from PubChem (CID 18765951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).