sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride

C22H46NNaO2 — CID 174767625

IUPACsodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)[C@@H](C)CC.[H-].[Na+]
InChIInChI=1S/C22H45NO2.Na.H/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)21(23)20(3)5-2;;/h20-21H,4-19,23H2,1-3H3;;/q;+1;-1/t20-,21-;;/m0../s1
InChIKeyZVUIRJUXMYOQMU-HRIAXCGHSA-N
MW379.61 g/mol
LogP3.50
Rot. Bonds18

About sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride

sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride (PubChem CID 174767625) has the molecular formula C22H46NNaO2 and a molecular weight of 379.61 g/mol. Its IUPAC name is sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride.

Molecular Properties

Compound Namesodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride
PubChem CID174767625
Molecular FormulaC22H46NNaO2
Molecular Weight379.61 g/mol
Exact Mass379.34
IUPAC Namesodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)[C@@H](C)CC.[H-].[Na+]
InChIInChI=1S/C22H45NO2.Na.H/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)21(23)20(3)5-2;;/h20-21H,4-19,23H2,1-3H3;;/q;+1;-1/t20-,21-;;/m0../s1
InChIKeyZVUIRJUXMYOQMU-HRIAXCGHSA-N
XLogP3.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.61
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl (2S,3R)-2-amino-3-methylpentanoate
CID 6451751
dodecyl (2S)-2-amino-3-methylpentanoate
CID 88628969
sodium;hexadecyl (2S)-2-aminopropanoate;hydride
CID 174388601
dodecyl 2-amino-3-methylbutanoate
CID 6453804
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
decyl 2-methylhexanoate
CID 86220664
lithium;hexadecyl 2-hydroxypropanoate;hydride
CID 174573457
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methylhexanoate
CID 20682052
dodecyl 2-methyltetradecanoate
CID 88541423
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608

Frequently Asked Questions

What is the IUPAC name of sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride?
The IUPAC name of sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride (CID 174767625) is sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride.
What is the SMILES notation for sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride?
The canonical SMILES for sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride is CCCCCCCCCCCCCCCCOC(=O)[C@@H](N)[C@@H](C)CC.[H-].[Na+].
What is the InChIKey of sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride?
The InChIKey is ZVUIRJUXMYOQMU-HRIAXCGHSA-N. The full InChI is InChI=1S/C22H45NO2.Na.H/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)21(23)20(3)5-2;;/h20-21H,4-19,23H2,1-3H3;;/q;+1;-1/t20-,21-;;/m0../s1.
What are the key properties of sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride?
sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride has a molecular weight of 379.61 g/mol, XLogP of 3.50, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride is sourced from PubChem (CID 174767625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).