(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid

C42H81NO5 — CID 174701535

IUPAC(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C[C@H](NC(=O)CCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C42H81NO5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-48-41(45)38-39(42(46)47)43-40(44)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H,43,44)(H,46,47)/t39-/m0/s1
InChIKeyHFLTZPQSCPGIEH-KDXMTYKHSA-N
MW680.11 g/mol
LogP12.79
Rot. Bonds39

About (2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid

(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid (PubChem CID 174701535) has the molecular formula C42H81NO5 and a molecular weight of 680.11 g/mol. Its IUPAC name is (2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid
PubChem CID174701535
Molecular FormulaC42H81NO5
Molecular Weight680.11 g/mol
Exact Mass679.61
IUPAC Name(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C[C@H](NC(=O)CCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C42H81NO5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-48-41(45)38-39(42(46)47)43-40(44)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H,43,44)(H,46,47)/t39-/m0/s1
InChIKeyHFLTZPQSCPGIEH-KDXMTYKHSA-N
XLogP12.79
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.11
LogP ≤ 512.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid
CID 174688618
(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid
CID 174688612
didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519
(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
CID 174688608
(2S)-5-oxo-2-(tetradecanoylamino)-5-tetradecoxypentanoic acid
CID 174701510
(2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 56608202
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853

Frequently Asked Questions

What is the IUPAC name of (2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid (CID 174701535) is (2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCCCCOC(=O)C[C@H](NC(=O)CCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid?
The InChIKey is HFLTZPQSCPGIEH-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H81NO5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-48-41(45)38-39(42(46)47)43-40(44)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H,43,44)(H,46,47)/t39-/m0/s1.
What are the key properties of (2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid?
(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid has a molecular weight of 680.11 g/mol, XLogP of 12.79, 39 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 174701535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).