(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid

C36H69NO5 — CID 174688612

IUPAC(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C36H69NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-34(38)37-33(36(40)41)32-35(39)42-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,37,38)(H,40,41)/t33-/m0/s1
InChIKeyVDTJKKTTZXCTRW-XIFFEERXSA-N
MW595.95 g/mol
LogP10.45
Rot. Bonds33

About (2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid

(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid (PubChem CID 174688612) has the molecular formula C36H69NO5 and a molecular weight of 595.95 g/mol. Its IUPAC name is (2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid
PubChem CID174688612
Molecular FormulaC36H69NO5
Molecular Weight595.95 g/mol
Exact Mass595.52
IUPAC Name(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C36H69NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-34(38)37-33(36(40)41)32-35(39)42-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,37,38)(H,40,41)/t33-/m0/s1
InChIKeyVDTJKKTTZXCTRW-XIFFEERXSA-N
XLogP10.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.95
LogP ≤ 510.45
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)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid
CID 174688618
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)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid?
The IUPAC name of (2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid (CID 174688612) is (2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid.
What is the SMILES notation for (2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid?
The canonical SMILES for (2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid?
The InChIKey is VDTJKKTTZXCTRW-XIFFEERXSA-N. The full InChI is InChI=1S/C36H69NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-34(38)37-33(36(40)41)32-35(39)42-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,37,38)(H,40,41)/t33-/m0/s1.
What are the key properties of (2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid?
(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid has a molecular weight of 595.95 g/mol, XLogP of 10.45, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid is sourced from PubChem (CID 174688612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).