potassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate

C23H44KNO4 — CID 174758136

IUPACpotassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC[C@H](N)C(=O)[O-].[K+]
InChIInChI=1S/C23H45NO4.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-22(25)19-18-21(24)23(26)27;/h21H,2-20,24H2,1H3,(H,26,27);/q;+1/p-1/t21-;/m0./s1
InChIKeyKFSRKXAMFZXHTO-BOXHHOBZSA-M
MW437.71 g/mol
LogP1.65
Rot. Bonds21

About potassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate

potassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate (PubChem CID 174758136) has the molecular formula C23H44KNO4 and a molecular weight of 437.71 g/mol. Its IUPAC name is potassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate.

Molecular Properties

Compound Namepotassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate
PubChem CID174758136
Molecular FormulaC23H44KNO4
Molecular Weight437.71 g/mol
Exact Mass437.29
IUPAC Namepotassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC[C@H](N)C(=O)[O-].[K+]
InChIInChI=1S/C23H45NO4.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-22(25)19-18-21(24)23(26)27;/h21H,2-20,24H2,1H3,(H,26,27);/q;+1/p-1/t21-;/m0./s1
InChIKeyKFSRKXAMFZXHTO-BOXHHOBZSA-M
XLogP1.65
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.71
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981
disodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate
CID 174915742
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
dipotassium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175019891
heptyl 4-amino-5-oxohexanoate
CID 145221030
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057
potassium;sodium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175396925
sodium (2R)-2-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 87959337
sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride
CID 175297961

Frequently Asked Questions

What is the IUPAC name of potassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate?
The IUPAC name of potassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate (CID 174758136) is potassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate.
What is the SMILES notation for potassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate?
The canonical SMILES for potassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate is CCCCCCCCCCCCCCCCCCOC(=O)CC[C@H](N)C(=O)[O-].[K+].
What is the InChIKey of potassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate?
The InChIKey is KFSRKXAMFZXHTO-BOXHHOBZSA-M. The full InChI is InChI=1S/C23H45NO4.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-22(25)19-18-21(24)23(26)27;/h21H,2-20,24H2,1H3,(H,26,27);/q;+1/p-1/t21-;/m0./s1.
What are the key properties of potassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate?
potassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate has a molecular weight of 437.71 g/mol, XLogP of 1.65, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate is sourced from PubChem (CID 174758136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).