3-methoxy-2-(octanoylamino)propanoic acid

C12H23NO4 — CID 81077297

IUPAC3-methoxy-2-(octanoylamino)propanoic acid
SMILESCCCCCCCC(=O)NC(COC)C(=O)O
InChIInChI=1S/C12H23NO4/c1-3-4-5-6-7-8-11(14)13-10(9-17-2)12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHXFHGGIDDQYHMM-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.56
Rot. Bonds10

About 3-methoxy-2-(octanoylamino)propanoic acid

3-methoxy-2-(octanoylamino)propanoic acid (PubChem CID 81077297) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-methoxy-2-(octanoylamino)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(octanoylamino)propanoic acid
PubChem CID81077297
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-methoxy-2-(octanoylamino)propanoic acid
SMILESCCCCCCCC(=O)NC(COC)C(=O)O
InChIInChI=1S/C12H23NO4/c1-3-4-5-6-7-8-11(14)13-10(9-17-2)12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHXFHGGIDDQYHMM-UHFFFAOYSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(heptanoylamino)-4-methoxybutanoic acid
CID 62479658
2-(decanoylamino)-5-methoxypentanoic acid
CID 81085342
(2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid
CID 10093181
(2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid
CID 88629935
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
(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
(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
CID 71347237
3-amino-2-(hexadecanoylamino)propanoic acid
CID 155315524
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(octanoylamino)propanoic acid?
The IUPAC name of 3-methoxy-2-(octanoylamino)propanoic acid (CID 81077297) is 3-methoxy-2-(octanoylamino)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(octanoylamino)propanoic acid?
The canonical SMILES for 3-methoxy-2-(octanoylamino)propanoic acid is CCCCCCCC(=O)NC(COC)C(=O)O.
What is the InChIKey of 3-methoxy-2-(octanoylamino)propanoic acid?
The InChIKey is HXFHGGIDDQYHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-3-4-5-6-7-8-11(14)13-10(9-17-2)12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-methoxy-2-(octanoylamino)propanoic acid?
3-methoxy-2-(octanoylamino)propanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(octanoylamino)propanoic acid is sourced from PubChem (CID 81077297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).