2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid

C23H47N3O6S — CID 141208586

IUPAC2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid
SMILESNCCC[C@H](NC(=O)CCCCCCCCCCCCCCCO)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C23H47N3O6S/c24-17-14-15-21(23(29)25-18-20-33(30,31)32)26-22(28)16-12-10-8-6-4-2-1-3-5-7-9-11-13-19-27/h21,27H,1-20,24H2,(H,25,29)(H,26,28)(H,30,31,32)/t21-/m0/s1
InChIKeyRJXWEPKOJPPJRB-NRFANRHFSA-N
MW493.71 g/mol
LogP2.67
Rot. Bonds23

About 2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid

2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid (PubChem CID 141208586) has the molecular formula C23H47N3O6S and a molecular weight of 493.71 g/mol. Its IUPAC name is 2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid
PubChem CID141208586
Molecular FormulaC23H47N3O6S
Molecular Weight493.71 g/mol
Exact Mass493.32
IUPAC Name2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid
SMILESNCCC[C@H](NC(=O)CCCCCCCCCCCCCCCO)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C23H47N3O6S/c24-17-14-15-21(23(29)25-18-20-33(30,31)32)26-22(28)16-12-10-8-6-4-2-1-3-5-7-9-11-13-19-27/h21,27H,1-20,24H2,(H,25,29)(H,26,28)(H,30,31,32)/t21-/m0/s1
InChIKeyRJXWEPKOJPPJRB-NRFANRHFSA-N
XLogP2.67
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.71
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364007
12-amino-N-[6-amino-1-[[12-[[6-amino-1-[[12-[(1,6-diamino-1-oxohexan-2-yl)amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 25144019
N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-oxo-1-(pentylamino)hexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 122633004
8-amino-N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[(1,6-diamino-1-oxohexan-2-yl)amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]octanamide
CID 71591729
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
N-[5-amino-1-(ethylamino)-1-oxopentan-2-yl]dodecanamide
CID 121336815
12-[[5-amino-2-[[5-amino-2-(decanoylamino)pentanoyl]amino]pentanoyl]amino]-N-(1,5-diamino-1-oxopentan-2-yl)dodecanamide
CID 147465259
N-[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 53325952
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]-10-hydroxydecanamide
CID 177174947
(2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide
CID 146328608
N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide
CID 90159636

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid (CID 141208586) is 2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid is NCCC[C@H](NC(=O)CCCCCCCCCCCCCCCO)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid?
The InChIKey is RJXWEPKOJPPJRB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H47N3O6S/c24-17-14-15-21(23(29)25-18-20-33(30,31)32)26-22(28)16-12-10-8-6-4-2-1-3-5-7-9-11-13-19-27/h21,27H,1-20,24H2,(H,25,29)(H,26,28)(H,30,31,32)/t21-/m0/s1.
What are the key properties of 2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid?
2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid has a molecular weight of 493.71 g/mol, XLogP of 2.67, 23 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 141208586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).