2-(heptanoylamino)-4-methoxybutanoic acid

C12H23NO4 — CID 62479658

IUPAC2-(heptanoylamino)-4-methoxybutanoic acid
SMILESCCCCCCC(=O)NC(CCOC)C(=O)O
InChIInChI=1S/C12H23NO4/c1-3-4-5-6-7-11(14)13-10(12(15)16)8-9-17-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZIJCWIYVMKOTHR-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.56
Rot. Bonds10

About 2-(heptanoylamino)-4-methoxybutanoic acid

2-(heptanoylamino)-4-methoxybutanoic acid (PubChem CID 62479658) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-(heptanoylamino)-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-(heptanoylamino)-4-methoxybutanoic acid
PubChem CID62479658
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2-(heptanoylamino)-4-methoxybutanoic acid
SMILESCCCCCCC(=O)NC(CCOC)C(=O)O
InChIInChI=1S/C12H23NO4/c1-3-4-5-6-7-11(14)13-10(12(15)16)8-9-17-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZIJCWIYVMKOTHR-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-(decanoylamino)-5-methoxypentanoic acid
CID 81085342
3-methoxy-2-(octanoylamino)propanoic acid
CID 81077297
2-(7-aminoheptanoylamino)-4-methoxybutanoic acid
CID 62478125
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
CID 54204964
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244

Frequently Asked Questions

What is the IUPAC name of 2-(heptanoylamino)-4-methoxybutanoic acid?
The IUPAC name of 2-(heptanoylamino)-4-methoxybutanoic acid (CID 62479658) is 2-(heptanoylamino)-4-methoxybutanoic acid.
What is the SMILES notation for 2-(heptanoylamino)-4-methoxybutanoic acid?
The canonical SMILES for 2-(heptanoylamino)-4-methoxybutanoic acid is CCCCCCC(=O)NC(CCOC)C(=O)O.
What is the InChIKey of 2-(heptanoylamino)-4-methoxybutanoic acid?
The InChIKey is ZIJCWIYVMKOTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-3-4-5-6-7-11(14)13-10(12(15)16)8-9-17-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(heptanoylamino)-4-methoxybutanoic acid?
2-(heptanoylamino)-4-methoxybutanoic 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 2-(heptanoylamino)-4-methoxybutanoic acid is sourced from PubChem (CID 62479658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).