[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate

C22H33NO6S — CID 29319556

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
SMILESCC(C)CN(C(=O)COC(=O)COc1ccc(C(C)(C)C)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H33NO6S/c1-16(2)12-23(18-10-11-30(26,27)15-18)20(24)13-29-21(25)14-28-19-8-6-17(7-9-19)22(3,4)5/h6-9,16,18H,10-15H2,1-5H3/t18-/m1/s1
InChIKeyDQSQJCGHKQIZPI-GOSISDBHSA-N
MW439.57 g/mol
LogP2.58
Rot. Bonds8

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate (PubChem CID 29319556) has the molecular formula C22H33NO6S and a molecular weight of 439.57 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
PubChem CID29319556
Molecular FormulaC22H33NO6S
Molecular Weight439.57 g/mol
Exact Mass439.20
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
SMILESCC(C)CN(C(=O)COC(=O)COc1ccc(C(C)(C)C)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H33NO6S/c1-16(2)12-23(18-10-11-30(26,27)15-18)20(24)13-29-21(25)14-28-19-8-6-17(7-9-19)22(3,4)5/h6-9,16,18H,10-15H2,1-5H3/t18-/m1/s1
InChIKeyDQSQJCGHKQIZPI-GOSISDBHSA-N
XLogP2.58
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 55318334
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 55306652
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598191
2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40961851
2-(4-tert-butylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41065197
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 16533866
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 8013845
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905302
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363950
[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] 4-(dimethylamino)benzoate
CID 6600330
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354774

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate (CID 29319556) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate is CC(C)CN(C(=O)COC(=O)COc1ccc(C(C)(C)C)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate?
The InChIKey is DQSQJCGHKQIZPI-GOSISDBHSA-N. The full InChI is InChI=1S/C22H33NO6S/c1-16(2)12-23(18-10-11-30(26,27)15-18)20(24)13-29-21(25)14-28-19-8-6-17(7-9-19)22(3,4)5/h6-9,16,18H,10-15H2,1-5H3/t18-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate has a molecular weight of 439.57 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate is sourced from PubChem (CID 29319556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).