tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid

C27H59NO3S6 — CID 161457530

IUPACtris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid
SMILESCCCCCCCCCCCCCC(=O)NCCCC[C@H](C)C(=O)O.CSSC.CSSC.CSSC
InChIInChI=1S/C21H41NO3.3C2H6S2/c1-3-4-5-6-7-8-9-10-11-12-13-17-20(23)22-18-15-14-16-19(2)21(24)25;3*1-3-4-2/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25);3*1-2H3/t19-;;;/m0.../s1
InChIKeyWBIWSVLYJLQUCM-VLEZWVESSA-N
MW638.18 g/mol
LogP10.58
Rot. Bonds21

About tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid

tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid (PubChem CID 161457530) has the molecular formula C27H59NO3S6 and a molecular weight of 638.18 g/mol. Its IUPAC name is tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid.

Molecular Properties

Compound Nametris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid
PubChem CID161457530
Molecular FormulaC27H59NO3S6
Molecular Weight638.18 g/mol
Exact Mass637.28
IUPAC Nametris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid
SMILESCCCCCCCCCCCCCC(=O)NCCCC[C@H](C)C(=O)O.CSSC.CSSC.CSSC
InChIInChI=1S/C21H41NO3.3C2H6S2/c1-3-4-5-6-7-8-9-10-11-12-13-17-20(23)22-18-15-14-16-19(2)21(24)25;3*1-3-4-2/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25);3*1-2H3/t19-;;;/m0.../s1
InChIKeyWBIWSVLYJLQUCM-VLEZWVESSA-N
XLogP10.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.18
LogP ≤ 510.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(pentanoylamino)pentanoic acid
CID 104682493
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
7-hydroxy-N-octadecyloctadecanamide
CID 57160535
N-hexyl-6-methylheptanamide
CID 141197249
(2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)
CID 159251298
2-ethyl-18-(octadecanoylamino)octadecanoic acid
CID 87557567
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665
N-[12-(decanoylamino)dodecyl]decanamide
CID 142735988
N-[4-(docosanoylamino)butyl]docosanamide
CID 87333313

Frequently Asked Questions

What is the IUPAC name of tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid?
The IUPAC name of tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid (CID 161457530) is tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid.
What is the SMILES notation for tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid?
The canonical SMILES for tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid is CCCCCCCCCCCCCC(=O)NCCCC[C@H](C)C(=O)O.CSSC.CSSC.CSSC.
What is the InChIKey of tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid?
The InChIKey is WBIWSVLYJLQUCM-VLEZWVESSA-N. The full InChI is InChI=1S/C21H41NO3.3C2H6S2/c1-3-4-5-6-7-8-9-10-11-12-13-17-20(23)22-18-15-14-16-19(2)21(24)25;3*1-3-4-2/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25);3*1-2H3/t19-;;;/m0.../s1.
What are the key properties of tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid?
tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid has a molecular weight of 638.18 g/mol, XLogP of 10.58, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid is sourced from PubChem (CID 161457530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).