dibutyl (2S)-2-aminobutanedioate

C12H23NO4 — CID 6426957

IUPACdibutyl (2S)-2-aminobutanedioate
SMILESCCCCOC(=O)C[C@H](N)C(=O)OCCCC
InChIInChI=1S/C12H23NO4/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10H,3-9,13H2,1-2H3/t10-/m0/s1
InChIKeyMMJGQHYROJTOHX-JTQLQIEISA-N
MW245.32 g/mol
LogP1.39
Rot. Bonds9

About dibutyl (2S)-2-aminobutanedioate

dibutyl (2S)-2-aminobutanedioate (PubChem CID 6426957) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is dibutyl (2S)-2-aminobutanedioate.

Molecular Properties

Compound Namedibutyl (2S)-2-aminobutanedioate
PubChem CID6426957
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namedibutyl (2S)-2-aminobutanedioate
SMILESCCCCOC(=O)C[C@H](N)C(=O)OCCCC
InChIInChI=1S/C12H23NO4/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10H,3-9,13H2,1-2H3/t10-/m0/s1
InChIKeyMMJGQHYROJTOHX-JTQLQIEISA-N
XLogP1.39
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl (2S)-2-aminobutanedioate?
The IUPAC name of dibutyl (2S)-2-aminobutanedioate (CID 6426957) is dibutyl (2S)-2-aminobutanedioate.
What is the SMILES notation for dibutyl (2S)-2-aminobutanedioate?
The canonical SMILES for dibutyl (2S)-2-aminobutanedioate is CCCCOC(=O)C[C@H](N)C(=O)OCCCC.
What is the InChIKey of dibutyl (2S)-2-aminobutanedioate?
The InChIKey is MMJGQHYROJTOHX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO4/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10H,3-9,13H2,1-2H3/t10-/m0/s1.
What are the key properties of dibutyl (2S)-2-aminobutanedioate?
dibutyl (2S)-2-aminobutanedioate has a molecular weight of 245.32 g/mol, XLogP of 1.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (2S)-2-aminobutanedioate is sourced from PubChem (CID 6426957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).