diethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate

C12H21N3O6 — CID 59381509

IUPACdiethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)CN)C(=O)OCC
InChIInChI=1S/C12H21N3O6/c1-3-20-11(18)5-8(12(19)21-4-2)15-10(17)7-14-9(16)6-13/h8H,3-7,13H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyRXEVTHMQMQAMOE-UHFFFAOYSA-N
MW303.32 g/mol
LogP-1.94
Rot. Bonds9

About diethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate

diethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate (PubChem CID 59381509) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is diethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate
PubChem CID59381509
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Namediethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)CN)C(=O)OCC
InChIInChI=1S/C12H21N3O6/c1-3-20-11(18)5-8(12(19)21-4-2)15-10(17)7-14-9(16)6-13/h8H,3-7,13H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyRXEVTHMQMQAMOE-UHFFFAOYSA-N
XLogP-1.94
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-Diethyl 2-acetamidosuccinate
CID 11806500
L-Aspartic acid, N-acetyl-, dimethyl ester
CID 13818106
N-Acetyl-serylaspartic acid
CID 14752828
Ethyl 2-[2-(1-ethoxycarbonylpropylamino)ethylamino]butanoate
CID 469945
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
l-Aspartyl-l-alanine methyl ester
CID 44382885
(3S)-3-amino-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 44382955
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44384024
N-Acetyl-ala-ala-ala-methylester
CID 5462473
L-alanyl-L-homoserinyl-L-aspartic acid
CID 25150673
Methyl 2-{2-[2-(acetylamino)propanoylamino]propanoylamino}propanoate
CID 100120

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate?
The IUPAC name of diethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate (CID 59381509) is diethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate.
What is the SMILES notation for diethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate?
The canonical SMILES for diethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate is CCOC(=O)CC(NC(=O)CNC(=O)CN)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate?
The InChIKey is RXEVTHMQMQAMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-3-20-11(18)5-8(12(19)21-4-2)15-10(17)7-14-9(16)6-13/h8H,3-7,13H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of diethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate?
diethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate has a molecular weight of 303.32 g/mol, XLogP of -1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate is sourced from PubChem (CID 59381509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).