[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate

C17H22N2O7S — CID 8735948

IUPAC[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
SMILESCOc1ccccc1C(=O)NCC(=O)O[C@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O7S/c1-11(16(21)19-12-7-8-27(23,24)10-12)26-15(20)9-18-17(22)13-5-3-4-6-14(13)25-2/h3-6,11-12H,7-10H2,1-2H3,(H,18,22)(H,19,21)/t11-,12-/m1/s1
InChIKeyOHMVAOGVZVLCHC-VXGBXAGGSA-N
MW398.44 g/mol
LogP-0.34
Rot. Bonds7

About [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate (PubChem CID 8735948) has the molecular formula C17H22N2O7S and a molecular weight of 398.44 g/mol. Its IUPAC name is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
PubChem CID8735948
Molecular FormulaC17H22N2O7S
Molecular Weight398.44 g/mol
Exact Mass398.11
IUPAC Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
SMILESCOc1ccccc1C(=O)NCC(=O)O[C@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O7S/c1-11(16(21)19-12-7-8-27(23,24)10-12)26-15(20)9-18-17(22)13-5-3-4-6-14(13)25-2/h3-6,11-12H,7-10H2,1-2H3,(H,18,22)(H,19,21)/t11-,12-/m1/s1
InChIKeyOHMVAOGVZVLCHC-VXGBXAGGSA-N
XLogP-0.34
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate with MolForge

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Related Compounds

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 40674066
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 11926076
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
CID 2908716
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735926
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8736013
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309237
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310643
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8736036
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938185
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938210
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8736081
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735955

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate?
The IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate (CID 8735948) is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate.
What is the SMILES notation for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate?
The canonical SMILES for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate is COc1ccccc1C(=O)NCC(=O)O[C@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate?
The InChIKey is OHMVAOGVZVLCHC-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H22N2O7S/c1-11(16(21)19-12-7-8-27(23,24)10-12)26-15(20)9-18-17(22)13-5-3-4-6-14(13)25-2/h3-6,11-12H,7-10H2,1-2H3,(H,18,22)(H,19,21)/t11-,12-/m1/s1.
What are the key properties of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate?
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate has a molecular weight of 398.44 g/mol, XLogP of -0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 8735948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).