ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate

C25H53NO5S — CID 175817715

IUPACethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)[C@@H](N)C(C)C.CCS(=O)(=O)O
InChIInChI=1S/C23H47NO2.C2H6O3S/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-26-23(25)22(24)21(3)4;1-2-6(3,4)5/h20-22H,5-19,24H2,1-4H3;2H2,1H3,(H,3,4,5)/t22-;/m0./s1
InChIKeyZNKJDQNVPYSBLX-FTBISJDPSA-N
MW479.77 g/mol
LogP6.52
Rot. Bonds19

About ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate

ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate (PubChem CID 175817715) has the molecular formula C25H53NO5S and a molecular weight of 479.77 g/mol. Its IUPAC name is ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Nameethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate
PubChem CID175817715
Molecular FormulaC25H53NO5S
Molecular Weight479.77 g/mol
Exact Mass479.36
IUPAC Nameethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)[C@@H](N)C(C)C.CCS(=O)(=O)O
InChIInChI=1S/C23H47NO2.C2H6O3S/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-26-23(25)22(24)21(3)4;1-2-6(3,4)5/h20-22H,5-19,24H2,1-4H3;2H2,1H3,(H,3,4,5)/t22-;/m0./s1
InChIKeyZNKJDQNVPYSBLX-FTBISJDPSA-N
XLogP6.52
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.77
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate
CID 175842395
dodecyl 2-amino-3-methylbutanoate
CID 6453804
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
5-hydroxypentyl (2R)-2-amino-3-methylbutanoate
CID 87078511
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
CID 158742503
CID 158742503
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
5-methylhexyl 2-methylheptanoate
CID 18757740
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate (CID 175817715) is ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate is CC(C)CCCCCCCCCCCCCCCOC(=O)[C@@H](N)C(C)C.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is ZNKJDQNVPYSBLX-FTBISJDPSA-N. The full InChI is InChI=1S/C23H47NO2.C2H6O3S/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-26-23(25)22(24)21(3)4;1-2-6(3,4)5/h20-22H,5-19,24H2,1-4H3;2H2,1H3,(H,3,4,5)/t22-;/m0./s1.
What are the key properties of ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate?
ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 479.77 g/mol, XLogP of 6.52, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 175817715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).