[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C22H32N2O6S — CID 55926589

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)CN(C(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H32N2O6S/c1-15(2)12-24(18-10-11-31(28,29)14-18)19(25)13-30-22(27)20(16(3)4)23-21(26)17-8-6-5-7-9-17/h5-9,15-16,18,20H,10-14H2,1-4H3,(H,23,26)/t18?,20-/m0/s1
InChIKeyOEVPPSVYTPUNBC-IJHRGXPZSA-N
MW452.57 g/mol
LogP1.66
Rot. Bonds9

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

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 55926589) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID55926589
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)CN(C(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H32N2O6S/c1-15(2)12-24(18-10-11-31(28,29)14-18)19(25)13-30-22(27)20(16(3)4)23-21(26)17-8-6-5-7-9-17/h5-9,15-16,18,20H,10-14H2,1-4H3,(H,23,26)/t18?,20-/m0/s1
InChIKeyOEVPPSVYTPUNBC-IJHRGXPZSA-N
XLogP1.66
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926668
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55936862
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
CID 55937155
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55926452
[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-[[(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] naphthalene-1-carboxylate
CID 7377281
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(2-phenylphenoxy)acetamide
CID 8501582
[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] 2,6-dimethoxybenzoate
CID 7726850
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 55926589) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is CC(C)CN(C(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is OEVPPSVYTPUNBC-IJHRGXPZSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-15(2)12-24(18-10-11-31(28,29)14-18)19(25)13-30-22(27)20(16(3)4)23-21(26)17-8-6-5-7-9-17/h5-9,15-16,18,20H,10-14H2,1-4H3,(H,23,26)/t18?,20-/m0/s1.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 452.57 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 55926589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).