[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methylbenzoate

C15H21NO4 — CID 2407419

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methylbenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1cccc(C)c1O
InChIInChI=1S/C15H21NO4/c1-4-11(5-2)16-13(17)9-20-15(19)12-8-6-7-10(3)14(12)18/h6-8,11,18H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyCUIAUBSJWWRQJG-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.16
Rot. Bonds6

About [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methylbenzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 2407419) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methylbenzoate
PubChem CID2407419
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methylbenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1cccc(C)c1O
InChIInChI=1S/C15H21NO4/c1-4-11(5-2)16-13(17)9-20-15(19)12-8-6-7-10(3)14(12)18/h6-8,11,18H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyCUIAUBSJWWRQJG-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Morpholin-4-yl-2-oxoethyl) 2-hydroxybenzoate
CID 2094810
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[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxybenzoate
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[2-(2-Methylpropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2369755
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-hydroxy-3-methylbenzoate
CID 2631392
[2-(Cyclopentylamino)-2-oxoethyl] 2-methoxybenzoate
CID 4162556
[1-(Cyclopropylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 4877306
(2-Benzamido-2-oxoethyl) 2-hydroxy-3-methylbenzoate
CID 7416144
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-hydroxybenzoate
CID 2646335
Methyl 2-[2-(cyclohexylamino)-2-oxoethoxy]benzoate
CID 891719
[2-[(4-Ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
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[2-Oxo-2-(propan-2-ylamino)ethyl] 4-hydroxybenzoate
CID 2428800

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methylbenzoate (CID 2407419) is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methylbenzoate is CCC(CC)NC(=O)COC(=O)c1cccc(C)c1O.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is CUIAUBSJWWRQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-11(5-2)16-13(17)9-20-15(19)12-8-6-7-10(3)14(12)18/h6-8,11,18H,4-5,9H2,1-3H3,(H,16,17).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methylbenzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 279.34 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 2407419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).