[2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate

C13H19N3O3 — CID 61320645

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate
SMILESCCC(C)NC(=O)COC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C13H19N3O3/c1-3-8(2)16-12(17)7-19-13(18)9-4-10(14)6-11(15)5-9/h4-6,8H,3,7,14-15H2,1-2H3,(H,16,17)
InChIKeyDINPIHFMZVLDHG-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.92
Rot. Bonds5

About [2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate

[2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate (PubChem CID 61320645) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate
PubChem CID61320645
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate
SMILESCCC(C)NC(=O)COC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C13H19N3O3/c1-3-8(2)16-12(17)7-19-13(18)9-4-10(14)6-11(15)5-9/h4-6,8H,3,7,14-15H2,1-2H3,(H,16,17)
InChIKeyDINPIHFMZVLDHG-UHFFFAOYSA-N
XLogP0.92
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.92
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

[2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate
CID 61490108
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 7860383
[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
CID 61320652
4-O-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296484
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563385
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate
CID 81095128
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949759
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949758
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676763
[2-(butan-2-ylamino)-2-oxoethyl] 5-aminopyridine-2-carboxylate
CID 81316734
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417009
[2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate
CID 61320981

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate (CID 61320645) is [2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate is CCC(C)NC(=O)COC(=O)c1cc(N)cc(N)c1.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate?
The InChIKey is DINPIHFMZVLDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-8(2)16-12(17)7-19-13(18)9-4-10(14)6-11(15)5-9/h4-6,8H,3,7,14-15H2,1-2H3,(H,16,17).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate?
[2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate has a molecular weight of 265.31 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate is sourced from PubChem (CID 61320645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).