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

C21H25NO5S — CID 7377281

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H25NO5S/c1-15(2)12-22(17-10-11-28(25,26)14-17)20(23)13-27-21(24)19-9-5-7-16-6-3-4-8-18(16)19/h3-9,15,17H,10-14H2,1-2H3/t17-/m0/s1
InChIKeyGUGGUCWNPGAUKJ-KRWDZBQOSA-N
MW403.50 g/mol
LogP2.67
Rot. Bonds6

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

[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate (PubChem CID 7377281) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
PubChem CID7377281
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H25NO5S/c1-15(2)12-22(17-10-11-28(25,26)14-17)20(23)13-27-21(24)19-9-5-7-16-6-3-4-8-18(16)19/h3-9,15,17H,10-14H2,1-2H3/t17-/m0/s1
InChIKeyGUGGUCWNPGAUKJ-KRWDZBQOSA-N
XLogP2.67
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate with MolForge

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812254
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569300
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508276
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 43046897
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 6600330
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide
CID 9009834
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926668

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate (CID 7377281) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate is CC(C)CN(C(=O)COC(=O)c1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate?
The InChIKey is GUGGUCWNPGAUKJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-15(2)12-22(17-10-11-28(25,26)14-17)20(23)13-27-21(24)19-9-5-7-16-6-3-4-8-18(16)19/h3-9,15,17H,10-14H2,1-2H3/t17-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate is sourced from PubChem (CID 7377281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).