3-hydroxy-2-(octadecanoylamino)butanoic acid

C22H43NO4 — CID 5033246

IUPAC3-hydroxy-2-(octadecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C22H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h19,21,24H,3-18H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyQJAXZXKQCLMPNQ-UHFFFAOYSA-N
MW385.59 g/mol
LogP5.20
Rot. Bonds19

About 3-hydroxy-2-(octadecanoylamino)butanoic acid

3-hydroxy-2-(octadecanoylamino)butanoic acid (PubChem CID 5033246) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is 3-hydroxy-2-(octadecanoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(octadecanoylamino)butanoic acid
PubChem CID5033246
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name3-hydroxy-2-(octadecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C22H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h19,21,24H,3-18H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyQJAXZXKQCLMPNQ-UHFFFAOYSA-N
XLogP5.20
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052
(2S)-3-hydroxy-2-(tetradecanoylamino)butanoic acid
CID 90103155
(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
CID 88714343
CID 173193543
CID 173193543
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid
CID 141347292
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid
CID 21126350
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(octadecanoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(octadecanoylamino)butanoic acid (CID 5033246) is 3-hydroxy-2-(octadecanoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(octadecanoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(octadecanoylamino)butanoic acid is CCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 3-hydroxy-2-(octadecanoylamino)butanoic acid?
The InChIKey is QJAXZXKQCLMPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h19,21,24H,3-18H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 3-hydroxy-2-(octadecanoylamino)butanoic acid?
3-hydroxy-2-(octadecanoylamino)butanoic acid has a molecular weight of 385.59 g/mol, XLogP of 5.20, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(octadecanoylamino)butanoic acid is sourced from PubChem (CID 5033246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).