ethyl 2-[[2-(3-aminopropanoylamino)acetyl]amino]acetate

C9H17N3O4 — CID 19609046

IUPACethyl 2-[[2-(3-aminopropanoylamino)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CNC(=O)CCN
InChIInChI=1S/C9H17N3O4/c1-2-16-9(15)6-12-8(14)5-11-7(13)3-4-10/h2-6,10H2,1H3,(H,11,13)(H,12,14)
InChIKeyXIBQWCCGJSAITR-UHFFFAOYSA-N
MW231.25 g/mol
LogP-1.87
Rot. Bonds7

About ethyl 2-[[2-(3-aminopropanoylamino)acetyl]amino]acetate

ethyl 2-[[2-(3-aminopropanoylamino)acetyl]amino]acetate (PubChem CID 19609046) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 2-[[2-(3-aminopropanoylamino)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-aminopropanoylamino)acetyl]amino]acetate
PubChem CID19609046
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Nameethyl 2-[[2-(3-aminopropanoylamino)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CNC(=O)CCN
InChIInChI=1S/C9H17N3O4/c1-2-16-9(15)6-12-8(14)5-11-7(13)3-4-10/h2-6,10H2,1H3,(H,11,13)(H,12,14)
InChIKeyXIBQWCCGJSAITR-UHFFFAOYSA-N
XLogP-1.87
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-aminopropanoylamino)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(3-aminopropanoylamino)acetyl]amino]acetate (CID 19609046) is ethyl 2-[[2-(3-aminopropanoylamino)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(3-aminopropanoylamino)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(3-aminopropanoylamino)acetyl]amino]acetate is CCOC(=O)CNC(=O)CNC(=O)CCN.
What is the InChIKey of ethyl 2-[[2-(3-aminopropanoylamino)acetyl]amino]acetate?
The InChIKey is XIBQWCCGJSAITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-2-16-9(15)6-12-8(14)5-11-7(13)3-4-10/h2-6,10H2,1H3,(H,11,13)(H,12,14).
What are the key properties of ethyl 2-[[2-(3-aminopropanoylamino)acetyl]amino]acetate?
ethyl 2-[[2-(3-aminopropanoylamino)acetyl]amino]acetate has a molecular weight of 231.25 g/mol, XLogP of -1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-aminopropanoylamino)acetyl]amino]acetate is sourced from PubChem (CID 19609046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).