[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

C21H25NO6S — CID 7812254

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1cc2ccccc2cc1O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H25NO6S/c1-14(2)11-22(17-7-8-29(26,27)13-17)20(24)12-28-21(25)18-9-15-5-3-4-6-16(15)10-19(18)23/h3-6,9-10,14,17,23H,7-8,11-13H2,1-2H3/t17-/m0/s1
InChIKeyGEDPLEDYEQMIBB-KRWDZBQOSA-N
MW419.50 g/mol
LogP2.37
Rot. Bonds6

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 7812254) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID7812254
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1cc2ccccc2cc1O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H25NO6S/c1-14(2)11-22(17-7-8-29(26,27)13-17)20(24)12-28-21(25)18-9-15-5-3-4-6-16(15)10-19(18)23/h3-6,9-10,14,17,23H,7-8,11-13H2,1-2H3/t17-/m0/s1
InChIKeyGEDPLEDYEQMIBB-KRWDZBQOSA-N
XLogP2.37
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377281
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7485929
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508276
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 6600330
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569300
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4527985
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706091
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 43046897

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (CID 7812254) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is CC(C)CN(C(=O)COC(=O)c1cc2ccccc2cc1O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is GEDPLEDYEQMIBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-14(2)11-22(17-7-8-29(26,27)13-17)20(24)12-28-21(25)18-9-15-5-3-4-6-16(15)10-19(18)23/h3-6,9-10,14,17,23H,7-8,11-13H2,1-2H3/t17-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7812254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).