diethyl 2-(butanoylamino)propanedioate

C11H19NO5 — CID 13130446

IUPACdiethyl 2-(butanoylamino)propanedioate
SMILESCCCC(=O)NC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H19NO5/c1-4-7-8(13)12-9(10(14)16-5-2)11(15)17-6-3/h9H,4-7H2,1-3H3,(H,12,13)
InChIKeySGJVLZNBFKVSMT-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.40
Rot. Bonds7

About diethyl 2-(butanoylamino)propanedioate

diethyl 2-(butanoylamino)propanedioate (PubChem CID 13130446) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is diethyl 2-(butanoylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(butanoylamino)propanedioate
PubChem CID13130446
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Namediethyl 2-(butanoylamino)propanedioate
SMILESCCCC(=O)NC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H19NO5/c1-4-7-8(13)12-9(10(14)16-5-2)11(15)17-6-3/h9H,4-7H2,1-3H3,(H,12,13)
InChIKeySGJVLZNBFKVSMT-UHFFFAOYSA-N
XLogP0.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride
CID 120559501
diethyl 2-[(3-ethoxy-3-oxopropanoyl)amino]propanedioate
CID 568364
ethyl 2-(butanoylamino)-3-hydroxybutanoate
CID 89093680
ethyl (3S)-3-(butanoylamino)pentanoate
CID 102302420
diethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate
CID 15053734
ethyl (3R)-3-(butanoylamino)-4-methylpentanoate
CID 102302423
diethyl 2-(2,2-dimethylpropanoylamino)propanedioate
CID 43423034
ethyl (3S)-3-(butanoylamino)-4-ethylhexanoate
CID 102302426
diethyl 2-(2-propylpentanoylamino)propanedioate
CID 82989756
ethane;N-propan-2-ylbutanamide
CID 169175258
N-[(2R)-1-amino-1-oxopropan-2-yl]butanamide
CID 54110104
diethyl 2-(2-aminopentanoylamino)propanedioate
CID 119275264

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(butanoylamino)propanedioate?
The IUPAC name of diethyl 2-(butanoylamino)propanedioate (CID 13130446) is diethyl 2-(butanoylamino)propanedioate.
What is the SMILES notation for diethyl 2-(butanoylamino)propanedioate?
The canonical SMILES for diethyl 2-(butanoylamino)propanedioate is CCCC(=O)NC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(butanoylamino)propanedioate?
The InChIKey is SGJVLZNBFKVSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-4-7-8(13)12-9(10(14)16-5-2)11(15)17-6-3/h9H,4-7H2,1-3H3,(H,12,13).
What are the key properties of diethyl 2-(butanoylamino)propanedioate?
diethyl 2-(butanoylamino)propanedioate has a molecular weight of 245.27 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(butanoylamino)propanedioate is sourced from PubChem (CID 13130446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).