[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate

C19H26N2O6S — CID 8821098

IUPAC[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC[C@@H](C)N(C(=O)COC(=O)c1cccc(NC(C)=O)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O6S/c1-4-13(2)21(17-8-9-28(25,26)12-17)18(23)11-27-19(24)15-6-5-7-16(10-15)20-14(3)22/h5-7,10,13,17H,4,8-9,11-12H2,1-3H3,(H,20,22)/t13-,17-/m1/s1
InChIKeyYXINBKRLWQYOIU-CXAGYDPISA-N
MW410.49 g/mol
LogP1.62
Rot. Bonds7

About [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate

[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 8821098) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
PubChem CID8821098
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC[C@@H](C)N(C(=O)COC(=O)c1cccc(NC(C)=O)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O6S/c1-4-13(2)21(17-8-9-28(25,26)12-17)18(23)11-27-19(24)15-6-5-7-16(10-15)20-14(3)22/h5-7,10,13,17H,4,8-9,11-12H2,1-3H3,(H,20,22)/t13-,17-/m1/s1
InChIKeyYXINBKRLWQYOIU-CXAGYDPISA-N
XLogP1.62
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate with MolForge

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Related Compounds

[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 16521078
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677017
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010468
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523166
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7485929
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508302
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385881
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870777
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 16540311
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 41259304
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726102
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7291333

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate (CID 8821098) is [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate is CC[C@@H](C)N(C(=O)COC(=O)c1cccc(NC(C)=O)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is YXINBKRLWQYOIU-CXAGYDPISA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-4-13(2)21(17-8-9-28(25,26)12-17)18(23)11-27-19(24)15-6-5-7-16(10-15)20-14(3)22/h5-7,10,13,17H,4,8-9,11-12H2,1-3H3,(H,20,22)/t13-,17-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate?
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 410.49 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 8821098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).