[2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate

C18H21NO4 — CID 18081778

IUPAC[2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESCCCC(C)NC(=O)COC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C18H21NO4/c1-3-6-12(2)19-16(20)11-23-18(22)15-10-9-13-7-4-5-8-14(13)17(15)21/h4-5,7-10,12,21H,3,6,11H2,1-2H3,(H,19,20)
InChIKeyANHDUQUWPGOVGX-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.01
Rot. Bonds6

About [2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate

[2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate (PubChem CID 18081778) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate
PubChem CID18081778
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESCCCC(C)NC(=O)COC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C18H21NO4/c1-3-6-12(2)19-16(20)11-23-18(22)15-10-9-13-7-4-5-8-14(13)17(15)21/h4-5,7-10,12,21H,3,6,11H2,1-2H3,(H,19,20)
InChIKeyANHDUQUWPGOVGX-UHFFFAOYSA-N
XLogP3.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228519
[2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558712
[2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558714
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate
CID 2630406
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468253
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-oxochromene-3-carboxylate
CID 7831281
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-phenoxybenzoate
CID 2498353
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558637
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-hydroxybenzoate
CID 18073982
(3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate
CID 958586
[2-oxo-2-(pentan-2-ylamino)ethyl] 1H-indole-2-carboxylate
CID 18081770
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2549602

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate (CID 18081778) is [2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate is CCCC(C)NC(=O)COC(=O)c1ccc2ccccc2c1O.
What is the InChIKey of [2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is ANHDUQUWPGOVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-6-12(2)19-16(20)11-23-18(22)15-10-9-13-7-4-5-8-14(13)17(15)21/h4-5,7-10,12,21H,3,6,11H2,1-2H3,(H,19,20).
What are the key properties of [2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate?
[2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.01, 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-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 18081778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).