4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid

C23H47N3O3 — CID 89316216

IUPAC4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(CCC(=O)O)NN
InChIInChI=1S/C23H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-23(29)21(26-24)18-19-22(27)28/h21,26H,2-20,24H2,1H3,(H,25,29)(H,27,28)
InChIKeyYXXQOUGRWXYLFB-UHFFFAOYSA-N
MW413.65 g/mol
LogP5.06
Rot. Bonds22

About 4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid

4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid (PubChem CID 89316216) has the molecular formula C23H47N3O3 and a molecular weight of 413.65 g/mol. Its IUPAC name is 4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid
PubChem CID89316216
Molecular FormulaC23H47N3O3
Molecular Weight413.65 g/mol
Exact Mass413.36
IUPAC Name4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(CCC(=O)O)NN
InChIInChI=1S/C23H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-23(29)21(26-24)18-19-22(27)28/h21,26H,2-20,24H2,1H3,(H,25,29)(H,27,28)
InChIKeyYXXQOUGRWXYLFB-UHFFFAOYSA-N
XLogP5.06
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
4-amino-5-[[1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59935089
5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 174243666
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid
CID 166081969
6-(2-butyloctanoylamino)hexanoic acid
CID 175445274
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
(4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid
CID 166816274

Frequently Asked Questions

What is the IUPAC name of 4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid?
The IUPAC name of 4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid (CID 89316216) is 4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCCNC(=O)C(CCC(=O)O)NN.
What is the InChIKey of 4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid?
The InChIKey is YXXQOUGRWXYLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-23(29)21(26-24)18-19-22(27)28/h21,26H,2-20,24H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid?
4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid has a molecular weight of 413.65 g/mol, XLogP of 5.06, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid is sourced from PubChem (CID 89316216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).