(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid

C37H71NO5 — CID 174688618

IUPAC(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C[C@H](NC(=O)CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C37H71NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-43-36(40)33-34(37(41)42)38-35(39)31-29-27-25-23-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,38,39)(H,41,42)/t34-/m0/s1
InChIKeyXPTRHOLUQNUTCS-UMSFTDKQSA-N
MW609.98 g/mol
LogP10.84
Rot. Bonds34

About (2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid

(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid (PubChem CID 174688618) has the molecular formula C37H71NO5 and a molecular weight of 609.98 g/mol. Its IUPAC name is (2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid
PubChem CID174688618
Molecular FormulaC37H71NO5
Molecular Weight609.98 g/mol
Exact Mass609.53
IUPAC Name(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C[C@H](NC(=O)CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C37H71NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-43-36(40)33-34(37(41)42)38-35(39)31-29-27-25-23-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,38,39)(H,41,42)/t34-/m0/s1
InChIKeyXPTRHOLUQNUTCS-UMSFTDKQSA-N
XLogP10.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.98
LogP ≤ 510.84
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-2-(octadecanoylamino)-4-oxobutanoic acid
CID 174701535
(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-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843

Frequently Asked Questions

What is the IUPAC name of (2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid?
The IUPAC name of (2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid (CID 174688618) is (2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid?
The canonical SMILES for (2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid is CCCCCCCCCCCCCCCCCCCCOC(=O)C[C@H](NC(=O)CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid?
The InChIKey is XPTRHOLUQNUTCS-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H71NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-43-36(40)33-34(37(41)42)38-35(39)31-29-27-25-23-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,38,39)(H,41,42)/t34-/m0/s1.
What are the key properties of (2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid?
(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid has a molecular weight of 609.98 g/mol, XLogP of 10.84, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid is sourced from PubChem (CID 174688618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).