dibutyl 2-[(2-acetamidoacetyl)amino]butanedioate

C16H28N2O6 — CID 588925

IUPACdibutyl 2-[(2-acetamidoacetyl)amino]butanedioate
SMILESCCCCOC(=O)CC(NC(=O)CNC(C)=O)C(=O)OCCCC
InChIInChI=1S/C16H28N2O6/c1-4-6-8-23-15(21)10-13(16(22)24-9-7-5-2)18-14(20)11-17-12(3)19/h13H,4-11H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyNOFWSCAYOOMEKS-UHFFFAOYSA-N
MW344.41 g/mol
LogP0.68
Rot. Bonds12

About dibutyl 2-[(2-acetamidoacetyl)amino]butanedioate

dibutyl 2-[(2-acetamidoacetyl)amino]butanedioate (PubChem CID 588925) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is dibutyl 2-[(2-acetamidoacetyl)amino]butanedioate.

Molecular Properties

Compound Namedibutyl 2-[(2-acetamidoacetyl)amino]butanedioate
PubChem CID588925
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Namedibutyl 2-[(2-acetamidoacetyl)amino]butanedioate
SMILESCCCCOC(=O)CC(NC(=O)CNC(C)=O)C(=O)OCCCC
InChIInChI=1S/C16H28N2O6/c1-4-6-8-23-15(21)10-13(16(22)24-9-7-5-2)18-14(20)11-17-12(3)19/h13H,4-11H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyNOFWSCAYOOMEKS-UHFFFAOYSA-N
XLogP0.68
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S)-Diethyl 2-acetamidosuccinate
CID 11806500
L-Aspartic acid, N-acetyl-, dimethyl ester
CID 13818106
Ala-Ala-Asp
CID 9838453
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid
CID 22823990
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44384024
L-alanyl-L-homoserinyl-L-aspartic acid
CID 25150673
glycyl-L-aspartate
CID 6994636
L-alanyl-L-aspartate
CID 6995001
Boc-Ala-Azi(CO2Et)-OEt
CID 10522369
(3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 12968426
(3R)-4-(2-acetyloxyethylamino)-3-amino-4-oxobutanoic acid
CID 44369601
(3R)-3-amino-4-oxo-4-[[(2S)-1-propanoyloxypropan-2-yl]amino]butanoic acid
CID 44369607

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-[(2-acetamidoacetyl)amino]butanedioate?
The IUPAC name of dibutyl 2-[(2-acetamidoacetyl)amino]butanedioate (CID 588925) is dibutyl 2-[(2-acetamidoacetyl)amino]butanedioate.
What is the SMILES notation for dibutyl 2-[(2-acetamidoacetyl)amino]butanedioate?
The canonical SMILES for dibutyl 2-[(2-acetamidoacetyl)amino]butanedioate is CCCCOC(=O)CC(NC(=O)CNC(C)=O)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-[(2-acetamidoacetyl)amino]butanedioate?
The InChIKey is NOFWSCAYOOMEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-4-6-8-23-15(21)10-13(16(22)24-9-7-5-2)18-14(20)11-17-12(3)19/h13H,4-11H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of dibutyl 2-[(2-acetamidoacetyl)amino]butanedioate?
dibutyl 2-[(2-acetamidoacetyl)amino]butanedioate has a molecular weight of 344.41 g/mol, XLogP of 0.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-[(2-acetamidoacetyl)amino]butanedioate is sourced from PubChem (CID 588925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).