[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate

C21H30N2O6S — CID 55937155

IUPAC[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
SMILESCCN(C(=O)C(C)OC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N2O6S/c1-5-23(17-11-12-30(27,28)13-17)20(25)15(4)29-21(26)18(14(2)3)22-19(24)16-9-7-6-8-10-16/h6-10,14-15,17-18H,5,11-13H2,1-4H3,(H,22,24)/t15?,17?,18-/m0/s1
InChIKeyPBCRMPYLIUXUBN-VJFUWPCTSA-N
MW438.55 g/mol
LogP1.41
Rot. Bonds8

About [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 55937155) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID55937155
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
SMILESCCN(C(=O)C(C)OC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N2O6S/c1-5-23(17-11-12-30(27,28)13-17)20(25)15(4)29-21(26)18(14(2)3)22-19(24)16-9-7-6-8-10-16/h6-10,14-15,17-18H,5,11-13H2,1-4H3,(H,22,24)/t15?,17?,18-/m0/s1
InChIKeyPBCRMPYLIUXUBN-VJFUWPCTSA-N
XLogP1.41
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (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-benzamido-3-methylbutanoate
CID 55926589
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55936862
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735854
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959176
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55926452
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 26006717
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 46629454
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 45353714
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 46619649
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46625274

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate (CID 55937155) is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate is CCN(C(=O)C(C)OC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is PBCRMPYLIUXUBN-VJFUWPCTSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-5-23(17-11-12-30(27,28)13-17)20(25)15(4)29-21(26)18(14(2)3)22-19(24)16-9-7-6-8-10-16/h6-10,14-15,17-18H,5,11-13H2,1-4H3,(H,22,24)/t15?,17?,18-/m0/s1.
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate?
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 438.55 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 55937155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).