[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate

C20H21FN2O5S — CID 41489084

IUPAC[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H21FN2O5S/c21-15-6-7-17(18(22)10-15)20(25)28-12-19(24)23(11-14-4-2-1-3-5-14)16-8-9-29(26,27)13-16/h1-7,10,16H,8-9,11-13,22H2/t16-/m0/s1
InChIKeyMJOWATIHYBOPFH-INIZCTEOSA-N
MW420.46 g/mol
LogP1.78
Rot. Bonds6

About [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate

[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate (PubChem CID 41489084) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
PubChem CID41489084
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H21FN2O5S/c21-15-6-7-17(18(22)10-15)20(25)28-12-19(24)23(11-14-4-2-1-3-5-14)16-8-9-29(26,27)13-16/h1-7,10,16H,8-9,11-13,22H2/t16-/m0/s1
InChIKeyMJOWATIHYBOPFH-INIZCTEOSA-N
XLogP1.78
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 41409699
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648635
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)acetamide
CID 42887730
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 51564690
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703051
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385911
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018452
[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4840651
4-O-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851681
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 18817893
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-phenoxyacetamide
CID 7461305

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The IUPAC name of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate (CID 41489084) is [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate is Nc1cc(F)ccc1C(=O)OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The InChIKey is MJOWATIHYBOPFH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c21-15-6-7-17(18(22)10-15)20(25)28-12-19(24)23(11-14-4-2-1-3-5-14)16-8-9-29(26,27)13-16/h1-7,10,16H,8-9,11-13,22H2/t16-/m0/s1.
What are the key properties of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate has a molecular weight of 420.46 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 41489084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).