dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate)

C22H36K2N2O10 — CID 142746686

IUPACdipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate)
SMILESCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].CCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].[K+].[K+]
InChIInChI=1S/2C11H19NO5.2K/c2*1-2-3-4-5-10(15)17-11(16)8(12)6-7-9(13)14;;/h2*8H,2-7,12H2,1H3,(H,13,14);;/q;;2*+1/p-2/t2*8-;;/m00../s1
InChIKeyXYWITPDDTIIINM-OWJCAWTQSA-L
MW566.73 g/mol
LogP-7.00
Rot. Bonds16

About dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate)

dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate) (PubChem CID 142746686) has the molecular formula C22H36K2N2O10 and a molecular weight of 566.73 g/mol. Its IUPAC name is dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate).

Molecular Properties

Compound Namedipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate)
PubChem CID142746686
Molecular FormulaC22H36K2N2O10
Molecular Weight566.73 g/mol
Exact Mass566.16
IUPAC Namedipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate)
SMILESCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].CCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].[K+].[K+]
InChIInChI=1S/2C11H19NO5.2K/c2*1-2-3-4-5-10(15)17-11(16)8(12)6-7-9(13)14;;/h2*8H,2-7,12H2,1H3,(H,13,14);;/q;;2*+1/p-2/t2*8-;;/m00../s1
InChIKeyXYWITPDDTIIINM-OWJCAWTQSA-L
XLogP-7.00
TPSA219.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 5-7.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

potassium (4R)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 90103272
sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 53472006
disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 140516830
magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)
CID 76519147
sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate
CID 87091450
sodium (4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 57349620
sodium 4-amino-5-icosanoyloxy-5-oxopentanoate
CID 175190767
magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 176590264
disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)
CID 175234729
potassium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
CID 174756989
sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
CID 175411211
sodium (4S)-4-amino-5-[(Z)-octadec-9-enoyl]oxy-5-oxopentanoate
CID 140782213

Frequently Asked Questions

What is the IUPAC name of dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate)?
The IUPAC name of dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate) (CID 142746686) is dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate).
What is the SMILES notation for dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate)?
The canonical SMILES for dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate) is CCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].CCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate)?
The InChIKey is XYWITPDDTIIINM-OWJCAWTQSA-L. The full InChI is InChI=1S/2C11H19NO5.2K/c2*1-2-3-4-5-10(15)17-11(16)8(12)6-7-9(13)14;;/h2*8H,2-7,12H2,1H3,(H,13,14);;/q;;2*+1/p-2/t2*8-;;/m00../s1.
What are the key properties of dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate)?
dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate) has a molecular weight of 566.73 g/mol, XLogP of -7.00, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate) is sourced from PubChem (CID 142746686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).