[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C21H19NO5 — CID 7228707

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cc(O)c2ccccc2c1O)c1ccccc1
InChIInChI=1S/C21H19NO5/c1-13(14-7-3-2-4-8-14)22-19(24)12-27-21(26)17-11-18(23)15-9-5-6-10-16(15)20(17)25/h2-11,13,23,25H,12H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyROPBWKCXUWMIRZ-ZDUSSCGKSA-N
MW365.39 g/mol
LogP3.29
Rot. Bonds5

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7228707) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7228707
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cc(O)c2ccccc2c1O)c1ccccc1
InChIInChI=1S/C21H19NO5/c1-13(14-7-3-2-4-8-14)22-19(24)12-27-21(26)17-11-18(23)15-9-5-6-10-16(15)20(17)25/h2-11,13,23,25H,12H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyROPBWKCXUWMIRZ-ZDUSSCGKSA-N
XLogP3.29
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228519
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-hydroxy-4-methylbenzoate
CID 2611794
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate
CID 2509775
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(methylamino)benzoate
CID 2542963
[2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553014
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 95181216
[2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553298
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553384
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7485284
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228723
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7149734
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2,4-dimethoxybenzoate
CID 2505113

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7228707) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate is C[C@H](NC(=O)COC(=O)c1cc(O)c2ccccc2c1O)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is ROPBWKCXUWMIRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19NO5/c1-13(14-7-3-2-4-8-14)22-19(24)12-27-21(26)17-11-18(23)15-9-5-6-10-16(15)20(17)25/h2-11,13,23,25H,12H2,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7228707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).