2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid

C30H57NO8S — CID 101219697

IUPAC2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid
SMILESCCCCCCCCCCCCOC(=O)C[C@H](NC(=O)CS(=O)(=O)O)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C30H57NO8S/c1-3-5-7-9-11-13-15-17-19-21-23-38-29(33)25-27(31-28(32)26-40(35,36)37)30(34)39-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3,(H,31,32)(H,35,36,37)/t27-/m0/s1
InChIKeyPEMFKCQOPOZDEL-MHZLTWQESA-N
MW591.85 g/mol
LogP6.68
Rot. Bonds28

About 2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid

2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid (PubChem CID 101219697) has the molecular formula C30H57NO8S and a molecular weight of 591.85 g/mol. Its IUPAC name is 2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid
PubChem CID101219697
Molecular FormulaC30H57NO8S
Molecular Weight591.85 g/mol
Exact Mass591.38
IUPAC Name2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid
SMILESCCCCCCCCCCCCOC(=O)C[C@H](NC(=O)CS(=O)(=O)O)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C30H57NO8S/c1-3-5-7-9-11-13-15-17-19-21-23-38-29(33)25-27(31-28(32)26-40(35,36)37)30(34)39-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3,(H,31,32)(H,35,36,37)/t27-/m0/s1
InChIKeyPEMFKCQOPOZDEL-MHZLTWQESA-N
XLogP6.68
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.85
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid with MolForge

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Related Compounds

didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
2-hexacosoxy-2-oxoethanesulfonic acid
CID 86750635
[1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid
CID 175574350
CID 88820097
CID 88820097
CID 159486892
CID 159486892
4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid
CID 100943063
CID 87803052
CID 87803052
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
octyl 2-methylsulfonylacetate
CID 88582937

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid (CID 101219697) is 2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid is CCCCCCCCCCCCOC(=O)C[C@H](NC(=O)CS(=O)(=O)O)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of 2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid?
The InChIKey is PEMFKCQOPOZDEL-MHZLTWQESA-N. The full InChI is InChI=1S/C30H57NO8S/c1-3-5-7-9-11-13-15-17-19-21-23-38-29(33)25-27(31-28(32)26-40(35,36)37)30(34)39-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3,(H,31,32)(H,35,36,37)/t27-/m0/s1.
What are the key properties of 2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid?
2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid has a molecular weight of 591.85 g/mol, XLogP of 6.68, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 101219697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).