[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate

C21H21FN2O6S — CID 26535267

IUPAC[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)N[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C21H21FN2O6S/c1-13(18-11-15-7-3-5-9-17(15)30-18)23-20(25)12-29-21(26)14(2)24-31(27,28)19-10-6-4-8-16(19)22/h3-11,13-14,24H,12H2,1-2H3,(H,23,25)/t13-,14-/m0/s1
InChIKeyJNHVUDDTVNNTMX-KBPBESRZSA-N
MW448.47 g/mol
LogP2.66
Rot. Bonds8

About [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate (PubChem CID 26535267) has the molecular formula C21H21FN2O6S and a molecular weight of 448.47 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
PubChem CID26535267
Molecular FormulaC21H21FN2O6S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)N[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C21H21FN2O6S/c1-13(18-11-15-7-3-5-9-17(15)30-18)23-20(25)12-29-21(26)14(2)24-31(27,28)19-10-6-4-8-16(19)22/h3-11,13-14,24H,12H2,1-2H3,(H,23,25)/t13-,14-/m0/s1
InChIKeyJNHVUDDTVNNTMX-KBPBESRZSA-N
XLogP2.66
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849451
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664503
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(4-fluorophenyl)sulfonylamino]oxyacetamide
CID 9367877
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885990
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] cyclopentanecarboxylate
CID 9202178
[2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324470
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 9492350
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 2551031
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567555
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849406
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-methylsulfonylacetamide
CID 95134527
[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849421

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate (CID 26535267) is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate is C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)N[C@@H](C)c1cc2ccccc2o1.
What is the InChIKey of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is JNHVUDDTVNNTMX-KBPBESRZSA-N. The full InChI is InChI=1S/C21H21FN2O6S/c1-13(18-11-15-7-3-5-9-17(15)30-18)23-20(25)12-29-21(26)14(2)24-31(27,28)19-10-6-4-8-16(19)22/h3-11,13-14,24H,12H2,1-2H3,(H,23,25)/t13-,14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate?
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 448.47 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 26535267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).