potassium;2-aminopentanedioic acid;hexadecan-1-one

C21H40KNO5 — CID 175194995

IUPACpotassium;2-aminopentanedioic acid;hexadecan-1-one
SMILESCCCCCCCCCCCCCCC[C-]=O.NC(CCC(=O)O)C(=O)O.[K+]
InChIInChI=1S/C16H31O.C5H9NO4.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;6-3(5(9)10)1-2-4(7)8;/h2-15H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);/q-1;;+1
InChIKeyVSTGBQRNFKADRM-UHFFFAOYSA-N
MW425.65 g/mol
LogP1.84
Rot. Bonds18

About potassium;2-aminopentanedioic acid;hexadecan-1-one

potassium;2-aminopentanedioic acid;hexadecan-1-one (PubChem CID 175194995) has the molecular formula C21H40KNO5 and a molecular weight of 425.65 g/mol. Its IUPAC name is potassium;2-aminopentanedioic acid;hexadecan-1-one.

Molecular Properties

Compound Namepotassium;2-aminopentanedioic acid;hexadecan-1-one
PubChem CID175194995
Molecular FormulaC21H40KNO5
Molecular Weight425.65 g/mol
Exact Mass425.25
IUPAC Namepotassium;2-aminopentanedioic acid;hexadecan-1-one
SMILESCCCCCCCCCCCCCCC[C-]=O.NC(CCC(=O)O)C(=O)O.[K+]
InChIInChI=1S/C16H31O.C5H9NO4.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;6-3(5(9)10)1-2-4(7)8;/h2-15H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);/q-1;;+1
InChIKeyVSTGBQRNFKADRM-UHFFFAOYSA-N
XLogP1.84
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.65
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze potassium;2-aminopentanedioic acid;hexadecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one
CID 89404884
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
potassium;2-aminobutanedioic acid;hexan-1-one
CID 174919168
(2S)-2-aminohexanoic acid;(2S)-2-aminopentanedioic acid
CID 87638695
(2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid
CID 158042899
(2S)-2-aminopentacosanoic acid
CID 158815459
(2S)-2-aminododecanoic acid
CID 10560640
2-aminotetracosanoic acid
CID 88730229
potassium;2-aminopentanedioic acid;hydride
CID 173070457
2-aminopentanedioic acid
CID 611
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
(2S)-2-amino-5,6-dioxohenicosanoic acid
CID 175716669

Frequently Asked Questions

What is the IUPAC name of potassium;2-aminopentanedioic acid;hexadecan-1-one?
The IUPAC name of potassium;2-aminopentanedioic acid;hexadecan-1-one (CID 175194995) is potassium;2-aminopentanedioic acid;hexadecan-1-one.
What is the SMILES notation for potassium;2-aminopentanedioic acid;hexadecan-1-one?
The canonical SMILES for potassium;2-aminopentanedioic acid;hexadecan-1-one is CCCCCCCCCCCCCCC[C-]=O.NC(CCC(=O)O)C(=O)O.[K+].
What is the InChIKey of potassium;2-aminopentanedioic acid;hexadecan-1-one?
The InChIKey is VSTGBQRNFKADRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31O.C5H9NO4.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;6-3(5(9)10)1-2-4(7)8;/h2-15H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);/q-1;;+1.
What are the key properties of potassium;2-aminopentanedioic acid;hexadecan-1-one?
potassium;2-aminopentanedioic acid;hexadecan-1-one has a molecular weight of 425.65 g/mol, XLogP of 1.84, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-aminopentanedioic acid;hexadecan-1-one is sourced from PubChem (CID 175194995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).