[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate

C15H22N2O4 — CID 61489345

IUPAC[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate
SMILESCOc1ccc(N)c(C(=O)OCC(=O)NC(C)C(C)C)c1
InChIInChI=1S/C15H22N2O4/c1-9(2)10(3)17-14(18)8-21-15(19)12-7-11(20-4)5-6-13(12)16/h5-7,9-10H,8,16H2,1-4H3,(H,17,18)
InChIKeyGHOALJFDVOKZEW-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.59
Rot. Bonds6

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

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate (PubChem CID 61489345) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate
PubChem CID61489345
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate
SMILESCOc1ccc(N)c(C(=O)OCC(=O)NC(C)C(C)C)c1
InChIInChI=1S/C15H22N2O4/c1-9(2)10(3)17-14(18)8-21-15(19)12-7-11(20-4)5-6-13(12)16/h5-7,9-10H,8,16H2,1-4H3,(H,17,18)
InChIKeyGHOALJFDVOKZEW-UHFFFAOYSA-N
XLogP1.59
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.59
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-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148919
methyl 2-amino-5-methoxybenzoate
CID 13052275
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806776
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524285
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846620
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 8809046
propyl 2-amino-5-methoxybenzoate
CID 60837149
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826210
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987262
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620443
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 18201495
methyl 2-[(2-amino-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 60954752

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate?
The IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate (CID 61489345) is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate.
What is the SMILES notation for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate?
The canonical SMILES for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate is COc1ccc(N)c(C(=O)OCC(=O)NC(C)C(C)C)c1.
What is the InChIKey of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate?
The InChIKey is GHOALJFDVOKZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9(2)10(3)17-14(18)8-21-15(19)12-7-11(20-4)5-6-13(12)16/h5-7,9-10H,8,16H2,1-4H3,(H,17,18).
What are the key properties of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate?
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate has a molecular weight of 294.35 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate is sourced from PubChem (CID 61489345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).