4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid

C45H83NO7 — CID 100943063

IUPAC4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)N[C@@H](CC(=O)OCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C45H83NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-52-43(48)39-41(46-42(47)38-40(3)44(49)50)45(51)53-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h41H,3-39H2,1-2H3,(H,46,47)(H,49,50)/t41-/m0/s1
InChIKeySIUKVMVGHJWDQE-RWYGWLOXSA-N
MW750.16 g/mol
LogP12.50
Rot. Bonds41

About 4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid

4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid (PubChem CID 100943063) has the molecular formula C45H83NO7 and a molecular weight of 750.16 g/mol. Its IUPAC name is 4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid
PubChem CID100943063
Molecular FormulaC45H83NO7
Molecular Weight750.16 g/mol
Exact Mass749.62
IUPAC Name4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)N[C@@H](CC(=O)OCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C45H83NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-52-43(48)39-41(46-42(47)38-40(3)44(49)50)45(51)53-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h41H,3-39H2,1-2H3,(H,46,47)(H,49,50)/t41-/m0/s1
InChIKeySIUKVMVGHJWDQE-RWYGWLOXSA-N
XLogP12.50
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.16
LogP ≤ 512.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic 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-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid
CID 101219697
(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
(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid
CID 174701535
(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid
CID 174688618
(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid
CID 174688612
5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid
CID 101281438
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid (CID 100943063) is 4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)N[C@@H](CC(=O)OCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid?
The InChIKey is SIUKVMVGHJWDQE-RWYGWLOXSA-N. The full InChI is InChI=1S/C45H83NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-52-43(48)39-41(46-42(47)38-40(3)44(49)50)45(51)53-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h41H,3-39H2,1-2H3,(H,46,47)(H,49,50)/t41-/m0/s1.
What are the key properties of 4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid?
4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid has a molecular weight of 750.16 g/mol, XLogP of 12.50, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 100943063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).