sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one

C23H44NNaO5 — CID 89404884

IUPACsodium;(2S)-2-aminopentanedioic acid;octadecan-1-one
SMILESCCCCCCCCCCCCCCCCC[C-]=O.N[C@@H](CCC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C18H35O.C5H9NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;6-3(5(9)10)1-2-4(7)8;/h2-17H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);/q-1;;+1/t;3-;/m.0./s1
InChIKeyWCYOMQJYXSWFES-RJXKWAGSSA-N
MW437.60 g/mol
LogP2.62
Rot. Bonds20

About sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one

sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one (PubChem CID 89404884) has the molecular formula C23H44NNaO5 and a molecular weight of 437.60 g/mol. Its IUPAC name is sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one.

Molecular Properties

Compound Namesodium;(2S)-2-aminopentanedioic acid;octadecan-1-one
PubChem CID89404884
Molecular FormulaC23H44NNaO5
Molecular Weight437.60 g/mol
Exact Mass437.31
IUPAC Namesodium;(2S)-2-aminopentanedioic acid;octadecan-1-one
SMILESCCCCCCCCCCCCCCCCC[C-]=O.N[C@@H](CCC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C18H35O.C5H9NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;6-3(5(9)10)1-2-4(7)8;/h2-17H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);/q-1;;+1/t;3-;/m.0./s1
InChIKeyWCYOMQJYXSWFES-RJXKWAGSSA-N
XLogP2.62
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.60
LogP ≤ 52.62
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'}

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Related Compounds

potassium;2-aminopentanedioic acid;hexadecan-1-one
CID 175194995
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
(2S)-2-aminohexanoic acid;(2S)-2-aminopentanedioic acid
CID 87638695
potassium;2-aminobutanedioic acid;hexan-1-one
CID 174919168
sodium;dodecan-1-one;propanoic acid
CID 174896137
sodium;2-hydroxypropanoic acid;octadecan-1-one
CID 87605930
sodium;(2S)-2-aminotridecanoic acid;hydride
CID 174527444
(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
sodium;(2R)-2-aminopentanedioic acid;hydride
CID 172998244

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one?
The IUPAC name of sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one (CID 89404884) is sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one.
What is the SMILES notation for sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one?
The canonical SMILES for sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one is CCCCCCCCCCCCCCCCC[C-]=O.N[C@@H](CCC(=O)O)C(=O)O.[Na+].
What is the InChIKey of sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one?
The InChIKey is WCYOMQJYXSWFES-RJXKWAGSSA-N. The full InChI is InChI=1S/C18H35O.C5H9NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;6-3(5(9)10)1-2-4(7)8;/h2-17H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);/q-1;;+1/t;3-;/m.0./s1.
What are the key properties of sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one?
sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one has a molecular weight of 437.60 g/mol, XLogP of 2.62, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one is sourced from PubChem (CID 89404884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).