2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid

C13H23NO5 — CID 20793430

IUPAC2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid
SMILESC=COCOCC(CNC(=O)C(C)(C)CC)C(=O)O
InChIInChI=1S/C13H23NO5/c1-5-13(3,4)12(17)14-7-10(11(15)16)8-19-9-18-6-2/h6,10H,2,5,7-9H2,1,3-4H3,(H,14,17)(H,15,16)
InChIKeyMUVXRNBWMPWIDJ-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.37
Rot. Bonds10

About 2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid

2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid (PubChem CID 20793430) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid
PubChem CID20793430
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid
SMILESC=COCOCC(CNC(=O)C(C)(C)CC)C(=O)O
InChIInChI=1S/C13H23NO5/c1-5-13(3,4)12(17)14-7-10(11(15)16)8-19-9-18-6-2/h6,10H,2,5,7-9H2,1,3-4H3,(H,14,17)(H,15,16)
InChIKeyMUVXRNBWMPWIDJ-UHFFFAOYSA-N
XLogP1.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid?
The IUPAC name of 2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid (CID 20793430) is 2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid.
What is the SMILES notation for 2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid?
The canonical SMILES for 2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid is C=COCOCC(CNC(=O)C(C)(C)CC)C(=O)O.
What is the InChIKey of 2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid?
The InChIKey is MUVXRNBWMPWIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-5-13(3,4)12(17)14-7-10(11(15)16)8-19-9-18-6-2/h6,10H,2,5,7-9H2,1,3-4H3,(H,14,17)(H,15,16).
What are the key properties of 2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid?
2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid has a molecular weight of 273.33 g/mol, XLogP of 1.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid is sourced from PubChem (CID 20793430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).