ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate

C28H59NO5S — CID 175817785

IUPACethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)[C@@H](N)[C@@H](C)CC.CCS(=O)(=O)O
InChIInChI=1S/C26H53NO2.C2H6O3S/c1-5-8-10-12-14-15-16-18-20-22-24(21-19-17-13-11-9-6-2)29-26(28)25(27)23(4)7-3;1-2-6(3,4)5/h23-25H,5-22,27H2,1-4H3;2H2,1H3,(H,3,4,5)/t23-,24?,25-;/m0./s1
InChIKeyGIAPTZVKXYVIFS-VCYNBBLBSA-N
MW521.85 g/mol
LogP7.84
Rot. Bonds22

About ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate

ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 175817785) has the molecular formula C28H59NO5S and a molecular weight of 521.85 g/mol. Its IUPAC name is ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Nameethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate
PubChem CID175817785
Molecular FormulaC28H59NO5S
Molecular Weight521.85 g/mol
Exact Mass521.41
IUPAC Nameethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)[C@@H](N)[C@@H](C)CC.CCS(=O)(=O)O
InChIInChI=1S/C26H53NO2.C2H6O3S/c1-5-8-10-12-14-15-16-18-20-22-24(21-19-17-13-11-9-6-2)29-26(28)25(27)23(4)7-3;1-2-6(3,4)5/h23-25H,5-22,27H2,1-4H3;2H2,1H3,(H,3,4,5)/t23-,24?,25-;/m0./s1
InChIKeyGIAPTZVKXYVIFS-VCYNBBLBSA-N
XLogP7.84
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.85
LogP ≤ 57.84
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'}

Analyze ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethanesulfonic acid;tetracosan-11-yl (2S,3S)-2-amino-3-methylpentanoate
CID 175817477
pentadecan-8-yl (2R)-2-aminopropanoate
CID 174065713
icosan-9-yl 2-aminopropanoate
CID 18625140
nonan-3-yl 2-methylpropanoate
CID 141408471
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
pentacosan-13-amine;sulfuric acid
CID 135341364
tetradecyl (2S,3R)-2-amino-3-methylpentanoate
CID 6451751
dodecyl (2S)-2-amino-3-methylpentanoate
CID 88628969
2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate
CID 23526471
disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid
CID 173009951
(2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid
CID 158523368
(4S,5S)-4-amino-3-methyltridecan-5-ol
CID 10799444

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate (CID 175817785) is ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate is CCCCCCCCCCCC(CCCCCCCC)OC(=O)[C@@H](N)[C@@H](C)CC.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is GIAPTZVKXYVIFS-VCYNBBLBSA-N. The full InChI is InChI=1S/C26H53NO2.C2H6O3S/c1-5-8-10-12-14-15-16-18-20-22-24(21-19-17-13-11-9-6-2)29-26(28)25(27)23(4)7-3;1-2-6(3,4)5/h23-25H,5-22,27H2,1-4H3;2H2,1H3,(H,3,4,5)/t23-,24?,25-;/m0./s1.
What are the key properties of ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate?
ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 521.85 g/mol, XLogP of 7.84, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 175817785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).