(3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate

C11H15N3O3 — CID 61321218

IUPAC(3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate
SMILESCC(COC(=O)c1ccc(N)cc1N)C(N)=O
InChIInChI=1S/C11H15N3O3/c1-6(10(14)15)5-17-11(16)8-3-2-7(12)4-9(8)13/h2-4,6H,5,12-13H2,1H3,(H2,14,15)
InChIKeyAVDLBZGYDSEJKJ-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.13
Rot. Bonds4

About (3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate

(3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate (PubChem CID 61321218) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is (3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate.

Molecular Properties

Compound Name(3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate
PubChem CID61321218
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name(3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate
SMILESCC(COC(=O)c1ccc(N)cc1N)C(N)=O
InChIInChI=1S/C11H15N3O3/c1-6(10(14)15)5-17-11(16)8-3-2-7(12)4-9(8)13/h2-4,6H,5,12-13H2,1H3,(H2,14,15)
InChIKeyAVDLBZGYDSEJKJ-UHFFFAOYSA-N
XLogP0.13
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate
CID 106954975
[2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate
CID 61322545
1-ethoxypropan-2-yl 2,4-diaminobenzoate
CID 103489471
2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate
CID 106728682
(3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate
CID 61322087
2-methylpropyl 2-amino-4-bromobenzoate
CID 61277458
(3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate
CID 115547825
3-chloropropyl 2,4-diaminobenzoate
CID 19862798
[2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate
CID 61321408
(5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate
CID 61322167
(3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61315652
2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
CID 82891589

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate?
The IUPAC name of (3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate (CID 61321218) is (3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate.
What is the SMILES notation for (3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate?
The canonical SMILES for (3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate is CC(COC(=O)c1ccc(N)cc1N)C(N)=O.
What is the InChIKey of (3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate?
The InChIKey is AVDLBZGYDSEJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-6(10(14)15)5-17-11(16)8-3-2-7(12)4-9(8)13/h2-4,6H,5,12-13H2,1H3,(H2,14,15).
What are the key properties of (3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate?
(3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate has a molecular weight of 237.26 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate is sourced from PubChem (CID 61321218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).