[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C20H27ClN2O6S — CID 55936862

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCCN(C(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H27ClN2O6S/c1-4-23(14-9-10-30(27,28)12-14)17(24)11-29-20(26)18(13(2)3)22-19(25)15-7-5-6-8-16(15)21/h5-8,13-14,18H,4,9-12H2,1-3H3,(H,22,25)/t14?,18-/m0/s1
InChIKeyHOKFHYNWKPTIDJ-IBYPIGCZSA-N
MW458.96 g/mol
LogP1.67
Rot. Bonds8

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

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 55936862) has the molecular formula C20H27ClN2O6S and a molecular weight of 458.96 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID55936862
Molecular FormulaC20H27ClN2O6S
Molecular Weight458.96 g/mol
Exact Mass458.13
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCCN(C(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H27ClN2O6S/c1-4-23(14-9-10-30(27,28)12-14)17(24)11-29-20(26)18(13(2)3)22-19(25)15-7-5-6-8-16(15)21/h5-8,13-14,18H,4,9-12H2,1-3H3,(H,22,25)/t14?,18-/m0/s1
InChIKeyHOKFHYNWKPTIDJ-IBYPIGCZSA-N
XLogP1.67
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.96
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-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-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55926452
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55926589
2-chloro-N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]benzamide
CID 112994270
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926546
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 55314742
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55936079
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
CID 55937155
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 8013835
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 55320011
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2578733

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 55936862) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is CCN(C(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is HOKFHYNWKPTIDJ-IBYPIGCZSA-N. The full InChI is InChI=1S/C20H27ClN2O6S/c1-4-23(14-9-10-30(27,28)12-14)17(24)11-29-20(26)18(13(2)3)22-19(25)15-7-5-6-8-16(15)21/h5-8,13-14,18H,4,9-12H2,1-3H3,(H,22,25)/t14?,18-/m0/s1.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 458.96 g/mol, XLogP of 1.67, 8 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)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55936862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).