(2S)-2-amino-3-octanoyloxybutanoic acid

C12H23NO4 — CID 141246008

IUPAC(2S)-2-amino-3-octanoyloxybutanoic acid
SMILESCCCCCCCC(=O)OC(C)[C@H](N)C(=O)O
InChIInChI=1S/C12H23NO4/c1-3-4-5-6-7-8-10(14)17-9(2)11(13)12(15)16/h9,11H,3-8,13H2,1-2H3,(H,15,16)/t9?,11-/m0/s1
InChIKeyPKPGKPNJYQGBST-UMJHXOGRSA-N
MW245.32 g/mol
LogP1.69
Rot. Bonds9

About (2S)-2-amino-3-octanoyloxybutanoic acid

(2S)-2-amino-3-octanoyloxybutanoic acid (PubChem CID 141246008) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S)-2-amino-3-octanoyloxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-octanoyloxybutanoic acid
PubChem CID141246008
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(2S)-2-amino-3-octanoyloxybutanoic acid
SMILESCCCCCCCC(=O)OC(C)[C@H](N)C(=O)O
InChIInChI=1S/C12H23NO4/c1-3-4-5-6-7-8-10(14)17-9(2)11(13)12(15)16/h9,11H,3-8,13H2,1-2H3,(H,15,16)/t9?,11-/m0/s1
InChIKeyPKPGKPNJYQGBST-UMJHXOGRSA-N
XLogP1.69
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.69
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

3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
3-methylbutan-2-yl icosanoate
CID 58052123
1-aminoethyl decanoate
CID 87547112
1,1-dihydroxypropan-2-yl octadecanoate
CID 130277700
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
bis-(1-Carboxyethyl stearate)magnesium
CID 118856435
Sodium stearoyllactate
CID 87913841
CID 172683559
CID 172683559
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
2-(2-tetradecanoyloxypropanoyloxy)propanoic acid
CID 54489487
propan-2-yl undecanoate
CID 3016538
(1-amino-2-hydroxypropyl) decanoate
CID 154318837

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-octanoyloxybutanoic acid?
The IUPAC name of (2S)-2-amino-3-octanoyloxybutanoic acid (CID 141246008) is (2S)-2-amino-3-octanoyloxybutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-octanoyloxybutanoic acid?
The canonical SMILES for (2S)-2-amino-3-octanoyloxybutanoic acid is CCCCCCCC(=O)OC(C)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-octanoyloxybutanoic acid?
The InChIKey is PKPGKPNJYQGBST-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H23NO4/c1-3-4-5-6-7-8-10(14)17-9(2)11(13)12(15)16/h9,11H,3-8,13H2,1-2H3,(H,15,16)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-amino-3-octanoyloxybutanoic acid?
(2S)-2-amino-3-octanoyloxybutanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-octanoyloxybutanoic acid is sourced from PubChem (CID 141246008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).