2-(hexylamino)-4-methoxy-4-oxobutanoic acid

C11H21NO4 — CID 71332238

IUPAC2-(hexylamino)-4-methoxy-4-oxobutanoic acid
SMILESCCCCCCNC(CC(=O)OC)C(=O)O
InChIInChI=1S/C11H21NO4/c1-3-4-5-6-7-12-9(11(14)15)8-10(13)16-2/h9,12H,3-8H2,1-2H3,(H,14,15)
InChIKeyHYWOTEAZBCZSQO-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.17
Rot. Bonds9

About 2-(hexylamino)-4-methoxy-4-oxobutanoic acid

2-(hexylamino)-4-methoxy-4-oxobutanoic acid (PubChem CID 71332238) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-(hexylamino)-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(hexylamino)-4-methoxy-4-oxobutanoic acid
PubChem CID71332238
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name2-(hexylamino)-4-methoxy-4-oxobutanoic acid
SMILESCCCCCCNC(CC(=O)OC)C(=O)O
InChIInChI=1S/C11H21NO4/c1-3-4-5-6-7-12-9(11(14)15)8-10(13)16-2/h9,12H,3-8H2,1-2H3,(H,14,15)
InChIKeyHYWOTEAZBCZSQO-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.17
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

2-(decylamino)butanedioic acid
CID 11162902
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
methyl 3-(dodecylamino)butanoate
CID 110188383
dimethyl 2-(butylamino)butanedioate
CID 19380122
(2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid
CID 87646492
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
(2S)-2-(docosylamino)-4-methylpentanoic acid
CID 102091088
2-amino-4-oxopentanoic acid;2-(hexylamino)-4-oxopentanoic acid
CID 175990326
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951

Frequently Asked Questions

What is the IUPAC name of 2-(hexylamino)-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 2-(hexylamino)-4-methoxy-4-oxobutanoic acid (CID 71332238) is 2-(hexylamino)-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-(hexylamino)-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 2-(hexylamino)-4-methoxy-4-oxobutanoic acid is CCCCCCNC(CC(=O)OC)C(=O)O.
What is the InChIKey of 2-(hexylamino)-4-methoxy-4-oxobutanoic acid?
The InChIKey is HYWOTEAZBCZSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-3-4-5-6-7-12-9(11(14)15)8-10(13)16-2/h9,12H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-(hexylamino)-4-methoxy-4-oxobutanoic acid?
2-(hexylamino)-4-methoxy-4-oxobutanoic acid has a molecular weight of 231.29 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylamino)-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 71332238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).