[2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate

C15H21NO4 — CID 2611578

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCCC(C)C)c(O)c1
InChIInChI=1S/C15H21NO4/c1-10(2)6-7-16-14(18)9-20-15(19)12-5-4-11(3)8-13(12)17/h4-5,8,10,17H,6-7,9H2,1-3H3,(H,16,18)
InChIKeyMWXIIBBHYAPVFP-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.02
Rot. Bonds6

About [2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate

[2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate (PubChem CID 2611578) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
PubChem CID2611578
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCCC(C)C)c(O)c1
InChIInChI=1S/C15H21NO4/c1-10(2)6-7-16-14(18)9-20-15(19)12-5-4-11(3)8-13(12)17/h4-5,8,10,17H,6-7,9H2,1-3H3,(H,16,18)
InChIKeyMWXIIBBHYAPVFP-UHFFFAOYSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611623
[2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 2629654
[2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581763
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611575
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581743
[2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558714
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-hydroxy-4-methylbenzoate
CID 2611794
(2-amino-2-oxoethyl) 2-hydroxy-4-methylbenzoate
CID 2469983
[2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149206
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7290832
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567799
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2098575

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate (CID 2611578) is [2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)NCCC(C)C)c(O)c1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The InChIKey is MWXIIBBHYAPVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)6-7-16-14(18)9-20-15(19)12-5-4-11(3)8-13(12)17/h4-5,8,10,17H,6-7,9H2,1-3H3,(H,16,18).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
[2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate has a molecular weight of 279.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 2611578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).