ethyl 2-(3-methylbutanoylamino)acetate

C9H17NO3 — CID 4635764

IUPACethyl 2-(3-methylbutanoylamino)acetate
SMILESCCOC(=O)CNC(=O)CC(C)C
InChIInChI=1S/C9H17NO3/c1-4-13-9(12)6-10-8(11)5-7(2)3/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyPGMDZBRBRKBMTB-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.71
Rot. Bonds5

About ethyl 2-(3-methylbutanoylamino)acetate

ethyl 2-(3-methylbutanoylamino)acetate (PubChem CID 4635764) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl 2-(3-methylbutanoylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methylbutanoylamino)acetate
PubChem CID4635764
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl 2-(3-methylbutanoylamino)acetate
SMILESCCOC(=O)CNC(=O)CC(C)C
InChIInChI=1S/C9H17NO3/c1-4-13-9(12)6-10-8(11)5-7(2)3/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyPGMDZBRBRKBMTB-UHFFFAOYSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylbutanoylamino)acetate?
The IUPAC name of ethyl 2-(3-methylbutanoylamino)acetate (CID 4635764) is ethyl 2-(3-methylbutanoylamino)acetate.
What is the SMILES notation for ethyl 2-(3-methylbutanoylamino)acetate?
The canonical SMILES for ethyl 2-(3-methylbutanoylamino)acetate is CCOC(=O)CNC(=O)CC(C)C.
What is the InChIKey of ethyl 2-(3-methylbutanoylamino)acetate?
The InChIKey is PGMDZBRBRKBMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-13-9(12)6-10-8(11)5-7(2)3/h7H,4-6H2,1-3H3,(H,10,11).
What are the key properties of ethyl 2-(3-methylbutanoylamino)acetate?
ethyl 2-(3-methylbutanoylamino)acetate has a molecular weight of 187.24 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylbutanoylamino)acetate is sourced from PubChem (CID 4635764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).