(1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate

C13H18N2O5 — CID 115605847

IUPAC(1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate
SMILESCCC(OC(=O)c1cc(OC)cc(OC)c1N)C(N)=O
InChIInChI=1S/C13H18N2O5/c1-4-9(12(15)16)20-13(17)8-5-7(18-2)6-10(19-3)11(8)14/h5-6,9H,4,14H2,1-3H3,(H2,15,16)
InChIKeyZSRQTQONYKWCED-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.71
Rot. Bonds6

About (1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate

(1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate (PubChem CID 115605847) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name(1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate
PubChem CID115605847
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate
SMILESCCC(OC(=O)c1cc(OC)cc(OC)c1N)C(N)=O
InChIInChI=1S/C13H18N2O5/c1-4-9(12(15)16)20-13(17)8-5-7(18-2)6-10(19-3)11(8)14/h5-6,9H,4,14H2,1-3H3,(H2,15,16)
InChIKeyZSRQTQONYKWCED-UHFFFAOYSA-N
XLogP0.71
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-ethoxy-1-oxopropan-2-yl) 2-amino-3,5-dimethoxybenzoate
CID 115626344
2-amino-3,5-dimethoxy-N-(3-methylpentan-2-yl)benzamide
CID 115950600
2-(diethylamino)ethyl 2-amino-3,5-dimethoxybenzoate
CID 115950843
2-amino-N-ethyl-3,5-dimethoxybenzamide
CID 112606069
2-(dimethylamino)ethyl 2-amino-3,5-dimethoxybenzoate
CID 112606170
2-amino-3,5-dimethoxy-N-(2-methylpentan-3-yl)benzamide
CID 115950603
2-(2-amino-5-methoxybenzoyl)oxybutanoic acid
CID 64663412
2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate
CID 116617304
2-amino-3,5-dimethoxy-N,N-dipropylbenzamide
CID 115950412
[3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate
CID 115950825
cyclopentylmethyl 2-amino-3,5-dimethoxybenzoate
CID 115604510
2-amino-N-(2-amino-2-oxoethyl)-3,5-dimethoxy-N-methylbenzamide
CID 112606101

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate?
The IUPAC name of (1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate (CID 115605847) is (1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate.
What is the SMILES notation for (1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate?
The canonical SMILES for (1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate is CCC(OC(=O)c1cc(OC)cc(OC)c1N)C(N)=O.
What is the InChIKey of (1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate?
The InChIKey is ZSRQTQONYKWCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-4-9(12(15)16)20-13(17)8-5-7(18-2)6-10(19-3)11(8)14/h5-6,9H,4,14H2,1-3H3,(H2,15,16).
What are the key properties of (1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate?
(1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate has a molecular weight of 282.30 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate is sourced from PubChem (CID 115605847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).