[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate

C21H23NO6S — CID 6599751

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
SMILESCc1cccc(COc2ccccc2C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H23NO6S/c1-15-5-4-6-16(11-15)12-27-19-8-3-2-7-18(19)21(24)28-13-20(23)22-17-9-10-29(25,26)14-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyWYWVSGPVOORKEE-KRWDZBQOSA-N
MW417.48 g/mol
LogP2.03
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate (PubChem CID 6599751) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
PubChem CID6599751
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
SMILESCc1cccc(COc2ccccc2C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H23NO6S/c1-15-5-4-6-16(11-15)12-27-19-8-3-2-7-18(19)21(24)28-13-20(23)22-17-9-10-29(25,26)14-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyWYWVSGPVOORKEE-KRWDZBQOSA-N
XLogP2.03
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 2646855
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 93253100
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 2500439
2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid
CID 43214296
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7399136
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771212
[2-(3-methoxyanilino)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771223
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306777
N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide
CID 108996740
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 110673351

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate (CID 6599751) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate is Cc1cccc(COc2ccccc2C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The InChIKey is WYWVSGPVOORKEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-15-5-4-6-16(11-15)12-27-19-8-3-2-7-18(19)21(24)28-13-20(23)22-17-9-10-29(25,26)14-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate has a molecular weight of 417.48 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate is sourced from PubChem (CID 6599751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).