[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate

C15H22N2O4 — CID 81093824

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
SMILESCOc1cc(N)cc(C(=O)OCC(=O)NCCC(C)C)c1
InChIInChI=1S/C15H22N2O4/c1-10(2)4-5-17-14(18)9-21-15(19)11-6-12(16)8-13(7-11)20-3/h6-8,10H,4-5,9,16H2,1-3H3,(H,17,18)
InChIKeyMMLHHYQCLPWPKY-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.60
Rot. Bonds7

About [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate

[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate (PubChem CID 81093824) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
PubChem CID81093824
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
SMILESCOc1cc(N)cc(C(=O)OCC(=O)NCCC(C)C)c1
InChIInChI=1S/C15H22N2O4/c1-10(2)4-5-17-14(18)9-21-15(19)11-6-12(16)8-13(7-11)20-3/h6-8,10H,4-5,9,16H2,1-3H3,(H,17,18)
InChIKeyMMLHHYQCLPWPKY-UHFFFAOYSA-N
XLogP1.60
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.60
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-oxo-2-(propylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516393
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate
CID 81095128
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate
CID 7986023
2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide
CID 103567236
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61487126
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81092336
[2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516356
[2-(cyclopentylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81095131
(2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate
CID 81091460
[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781475
[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate
CID 9228714
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2591432

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate (CID 81093824) is [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate is COc1cc(N)cc(C(=O)OCC(=O)NCCC(C)C)c1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate?
The InChIKey is MMLHHYQCLPWPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(2)4-5-17-14(18)9-21-15(19)11-6-12(16)8-13(7-11)20-3/h6-8,10H,4-5,9,16H2,1-3H3,(H,17,18).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate?
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate has a molecular weight of 294.35 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate is sourced from PubChem (CID 81093824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).