ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate

C26H55NO5S — CID 175842395

IUPACethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)[C@@H](N)CC(C)C.CCS(=O)(=O)O
InChIInChI=1S/C24H49NO2.C2H6O3S/c1-21(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-27-24(26)23(25)20-22(3)4;1-2-6(3,4)5/h21-23H,5-20,25H2,1-4H3;2H2,1H3,(H,3,4,5)/t23-;/m0./s1
InChIKeyHJARMVVNNJGMTI-BQAIUKQQSA-N
MW493.80 g/mol
LogP6.91
Rot. Bonds20

About ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate

ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate (PubChem CID 175842395) has the molecular formula C26H55NO5S and a molecular weight of 493.80 g/mol. Its IUPAC name is ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Nameethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate
PubChem CID175842395
Molecular FormulaC26H55NO5S
Molecular Weight493.80 g/mol
Exact Mass493.38
IUPAC Nameethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)[C@@H](N)CC(C)C.CCS(=O)(=O)O
InChIInChI=1S/C24H49NO2.C2H6O3S/c1-21(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-27-24(26)23(25)20-22(3)4;1-2-6(3,4)5/h21-23H,5-20,25H2,1-4H3;2H2,1H3,(H,3,4,5)/t23-;/m0./s1
InChIKeyHJARMVVNNJGMTI-BQAIUKQQSA-N
XLogP6.91
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.80
LogP ≤ 56.91
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

4-methylpentyl 2-amino-4-methylpentanoate
CID 61304078
ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-3-methylbutanoate
CID 175817715
heptadecyl (2S)-2-amino-4-methylpentanoate
CID 54540709
dodecyl (2R)-2-amino-4-methylpentanoate;hydrochloride
CID 156902414
tetradecyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 154585621
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate
CID 86742967
CID 158742503
CID 158742503
bis(14-methylpentadecyl) oxalate
CID 88541014
bis(8-methylnonyl) carbonate
CID 23302119
bis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate
CID 175283951

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate?
The IUPAC name of ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate (CID 175842395) is ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate is CC(C)CCCCCCCCCCCCCCCOC(=O)[C@@H](N)CC(C)C.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate?
The InChIKey is HJARMVVNNJGMTI-BQAIUKQQSA-N. The full InChI is InChI=1S/C24H49NO2.C2H6O3S/c1-21(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-27-24(26)23(25)20-22(3)4;1-2-6(3,4)5/h21-23H,5-20,25H2,1-4H3;2H2,1H3,(H,3,4,5)/t23-;/m0./s1.
What are the key properties of ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate?
ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 493.80 g/mol, XLogP of 6.91, 20 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-4-methylpentanoate is sourced from PubChem (CID 175842395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).