(1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate

C12H16N2O4 — CID 62901789

IUPAC(1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate
SMILESCCC(OC(=O)COc1cccc(N)c1)C(N)=O
InChIInChI=1S/C12H16N2O4/c1-2-10(12(14)16)18-11(15)7-17-9-5-3-4-8(13)6-9/h3-6,10H,2,7,13H2,1H3,(H2,14,16)
InChIKeyWQZHPTNGHCOCKG-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.45
Rot. Bonds6

About (1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate

(1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate (PubChem CID 62901789) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate.

Molecular Properties

Compound Name(1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate
PubChem CID62901789
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate
SMILESCCC(OC(=O)COc1cccc(N)c1)C(N)=O
InChIInChI=1S/C12H16N2O4/c1-2-10(12(14)16)18-11(15)7-17-9-5-3-4-8(13)6-9/h3-6,10H,2,7,13H2,1H3,(H2,14,16)
InChIKeyWQZHPTNGHCOCKG-UHFFFAOYSA-N
XLogP0.45
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminophenoxy)butanamide
CID 62901524
(2S)-2-(3-aminophenoxy)butanoic acid
CID 40788014
2-methylpentyl 2-(3-aminophenoxy)acetate
CID 55055869
(3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate
CID 54979087
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(3-aminophenoxy)acetate
CID 61321535
methyl 2-(3-aminophenoxy)butanoate
CID 18433398
2-hydroxyethyl 2-(3-aminophenoxy)acetate
CID 61320594
2-(3-aminophenoxy)-N-ethylacetamide
CID 16775097
(2-fluorophenyl) 2-(3-aminophenoxy)acetate
CID 100615878
[3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate
CID 61322470
(4-methoxyphenyl)methyl 2-(3-aminophenoxy)acetate
CID 61310068
[2-(tert-butylamino)-2-oxoethyl] 2-(3-aminophenoxy)acetate
CID 61320779

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate?
The IUPAC name of (1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate (CID 62901789) is (1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate.
What is the SMILES notation for (1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate?
The canonical SMILES for (1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate is CCC(OC(=O)COc1cccc(N)c1)C(N)=O.
What is the InChIKey of (1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate?
The InChIKey is WQZHPTNGHCOCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-10(12(14)16)18-11(15)7-17-9-5-3-4-8(13)6-9/h3-6,10H,2,7,13H2,1H3,(H2,14,16).
What are the key properties of (1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate?
(1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate has a molecular weight of 252.27 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate is sourced from PubChem (CID 62901789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).