[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate

C15H21NO4 — CID 7771336

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1cc(C)ccc1O
InChIInChI=1S/C15H21NO4/c1-4-11(5-2)16-14(18)9-20-15(19)12-8-10(3)6-7-13(12)17/h6-8,11,17H,4-5,9H2,1-3H3,(H,16,18)
InChIKeyAMRFYTQFTNRDNJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.16
Rot. Bonds6

About [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate (PubChem CID 7771336) 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-5-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate
PubChem CID7771336
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1cc(C)ccc1O
InChIInChI=1S/C15H21NO4/c1-4-11(5-2)16-14(18)9-20-15(19)12-8-10(3)6-7-13(12)17/h6-8,11,17H,4-5,9H2,1-3H3,(H,16,18)
InChIKeyAMRFYTQFTNRDNJ-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-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771951
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7772041
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7772045
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 31649470
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771432
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611575
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519664
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771372
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771690
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366056
2-(2-acetyl-4-methylphenoxy)-N-pentan-3-ylacetamide
CID 60627416
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate
CID 61490234

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate (CID 7771336) is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate is CCC(CC)NC(=O)COC(=O)c1cc(C)ccc1O.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate?
The InChIKey is AMRFYTQFTNRDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-11(5-2)16-14(18)9-20-15(19)12-8-10(3)6-7-13(12)17/h6-8,11,17H,4-5,9H2,1-3H3,(H,16,18).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-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-5-methylbenzoate is sourced from PubChem (CID 7771336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).