sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride

C21H42NNaO4 — CID 174767967

IUPACsodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
SMILESCCCCCCCCCCCCCCCCN[C@@H](CCC(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C21H41NO4.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19(21(25)26)16-17-20(23)24;;/h19,22H,2-18H2,1H3,(H,23,24)(H,25,26);;/q;+1;-1/t19-;;/m0../s1
InChIKeyJDWHECLAEJMBRI-TXEPZDRESA-N
MW395.56 g/mol
LogP2.49
Rot. Bonds20

About sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride

sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride (PubChem CID 174767967) has the molecular formula C21H42NNaO4 and a molecular weight of 395.56 g/mol. Its IUPAC name is sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride.

Molecular Properties

Compound Namesodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
PubChem CID174767967
Molecular FormulaC21H42NNaO4
Molecular Weight395.56 g/mol
Exact Mass395.30
IUPAC Namesodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
SMILESCCCCCCCCCCCCCCCCN[C@@H](CCC(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C21H41NO4.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19(21(25)26)16-17-20(23)24;;/h19,22H,2-18H2,1H3,(H,23,24)(H,25,26);;/q;+1;-1/t19-;;/m0../s1
InChIKeyJDWHECLAEJMBRI-TXEPZDRESA-N
XLogP2.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.56
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid
CID 175330066
(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid
CID 151267787
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid
CID 54197228
(2S)-5-amino-2-(dodecylamino)-5-oxopentanoic acid;hydrochloride
CID 174954933
2-(decylamino)butanedioic acid
CID 11162902

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride?
The IUPAC name of sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride (CID 174767967) is sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride.
What is the SMILES notation for sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride?
The canonical SMILES for sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride is CCCCCCCCCCCCCCCCN[C@@H](CCC(=O)O)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride?
The InChIKey is JDWHECLAEJMBRI-TXEPZDRESA-N. The full InChI is InChI=1S/C21H41NO4.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19(21(25)26)16-17-20(23)24;;/h19,22H,2-18H2,1H3,(H,23,24)(H,25,26);;/q;+1;-1/t19-;;/m0../s1.
What are the key properties of sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride?
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride has a molecular weight of 395.56 g/mol, XLogP of 2.49, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride is sourced from PubChem (CID 174767967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).