[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate

C20H24N2O5S — CID 8555349

IUPAC[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCCCNC(=O)[C@H](C)OC(=O)c1ccccc1SCC(=O)NCc1ccco1
InChIInChI=1S/C20H24N2O5S/c1-3-10-21-19(24)14(2)27-20(25)16-8-4-5-9-17(16)28-13-18(23)22-12-15-7-6-11-26-15/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,21,24)(H,22,23)/t14-/m0/s1
InChIKeyUSMMHLXKUKLXEZ-AWEZNQCLSA-N
MW404.49 g/mol
LogP2.76
Rot. Bonds10

About [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate

[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 8555349) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID8555349
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCCCNC(=O)[C@H](C)OC(=O)c1ccccc1SCC(=O)NCc1ccco1
InChIInChI=1S/C20H24N2O5S/c1-3-10-21-19(24)14(2)27-20(25)16-8-4-5-9-17(16)28-13-18(23)22-12-15-7-6-11-26-15/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,21,24)(H,22,23)/t14-/m0/s1
InChIKeyUSMMHLXKUKLXEZ-AWEZNQCLSA-N
XLogP2.76
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate
CID 8555280
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7638445
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7377262
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 8555374
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 7758226
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7470534
N-[2-(ethylamino)-2-oxoethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 9224560
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7809499
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylsulfanyl)benzoate
CID 51886138
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535095
N-[(2-chlorophenyl)methyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 9165300
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732261

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate (CID 8555349) is [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate is CCCNC(=O)[C@H](C)OC(=O)c1ccccc1SCC(=O)NCc1ccco1.
What is the InChIKey of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is USMMHLXKUKLXEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-3-10-21-19(24)14(2)27-20(25)16-8-4-5-9-17(16)28-13-18(23)22-12-15-7-6-11-26-15/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,21,24)(H,22,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate?
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 404.49 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 8555349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).