[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C18H21NO5 — CID 7228519

IUPAC[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C18H21NO5/c1-3-6-11(2)19-16(21)10-24-18(23)14-9-15(20)12-7-4-5-8-13(12)17(14)22/h4-5,7-9,11,20,22H,3,6,10H2,1-2H3,(H,19,21)/t11-/m1/s1
InChIKeyBJTXXMHQZYXXQP-LLVKDONJSA-N
MW331.37 g/mol
LogP2.71
Rot. Bonds6

About [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7228519) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7228519
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C18H21NO5/c1-3-6-11(2)19-16(21)10-24-18(23)14-9-15(20)12-7-4-5-8-13(12)17(14)22/h4-5,7-9,11,20,22H,3,6,10H2,1-2H3,(H,19,21)/t11-/m1/s1
InChIKeyBJTXXMHQZYXXQP-LLVKDONJSA-N
XLogP2.71
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.71
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-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate
CID 18081778
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228707
[2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553014
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate
CID 2630406
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553384
[2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553298
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553379
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228723
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-phenoxybenzoate
CID 2498353
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7149734
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-hydroxybenzoate
CID 18073982
[2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228493

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7228519) is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate is CCC[C@@H](C)NC(=O)COC(=O)c1cc(O)c2ccccc2c1O.
What is the InChIKey of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is BJTXXMHQZYXXQP-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-6-11(2)19-16(21)10-24-18(23)14-9-15(20)12-7-4-5-8-13(12)17(14)22/h4-5,7-9,11,20,22H,3,6,10H2,1-2H3,(H,19,21)/t11-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7228519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).