sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride

C21H42NNaO4 — CID 175297961

IUPACsodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride
SMILESCCCCCCCCCCCCCCCCOC(=O)CC[C@H](N)C(=O)O.[H-].[Na+]
InChIInChI=1S/C21H41NO4.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-20(23)17-16-19(22)21(24)25;;/h19H,2-18,22H2,1H3,(H,24,25);;/q;+1;-1/t19-;;/m0../s1
InChIKeyVUSFHXMKWMTNTN-TXEPZDRESA-N
MW395.56 g/mol
LogP2.32
Rot. Bonds19

About sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride

sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride (PubChem CID 175297961) has the molecular formula C21H42NNaO4 and a molecular weight of 395.56 g/mol. Its IUPAC name is sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride.

Molecular Properties

Compound Namesodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride
PubChem CID175297961
Molecular FormulaC21H42NNaO4
Molecular Weight395.56 g/mol
Exact Mass395.30
IUPAC Namesodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride
SMILESCCCCCCCCCCCCCCCCOC(=O)CC[C@H](N)C(=O)O.[H-].[Na+]
InChIInChI=1S/C21H41NO4.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-20(23)17-16-19(22)21(24)25;;/h19H,2-18,22H2,1H3,(H,24,25);;/q;+1;-1/t19-;;/m0../s1
InChIKeyVUSFHXMKWMTNTN-TXEPZDRESA-N
XLogP2.32
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.56
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium;sodium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175396925
dipotassium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175019891
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
heptyl 4-amino-5-oxohexanoate
CID 145221030
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981
(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
CID 172797569
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057
sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride
CID 175545509
sodium;(4S)-4-amino-5-dodecoxy-5-oxopentanoic acid;hydride
CID 174776148

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride?
The IUPAC name of sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride (CID 175297961) is sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride.
What is the SMILES notation for sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride?
The canonical SMILES for sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride is CCCCCCCCCCCCCCCCOC(=O)CC[C@H](N)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride?
The InChIKey is VUSFHXMKWMTNTN-TXEPZDRESA-N. The full InChI is InChI=1S/C21H41NO4.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-20(23)17-16-19(22)21(24)25;;/h19H,2-18,22H2,1H3,(H,24,25);;/q;+1;-1/t19-;;/m0../s1.
What are the key properties of sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride?
sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride has a molecular weight of 395.56 g/mol, XLogP of 2.32, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride is sourced from PubChem (CID 175297961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).