[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate

C21H26N2O5S — CID 8555280

IUPAC[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESC[C@H](OC(=O)c1ccccc1SCC(=O)NCc1ccco1)C(=O)NC(C)(C)C
InChIInChI=1S/C21H26N2O5S/c1-14(19(25)23-21(2,3)4)28-20(26)16-9-5-6-10-17(16)29-13-18(24)22-12-15-8-7-11-27-15/h5-11,14H,12-13H2,1-4H3,(H,22,24)(H,23,25)/t14-/m0/s1
InChIKeyGSNCJVYUCCJMOY-AWEZNQCLSA-N
MW418.52 g/mol
LogP3.15
Rot. Bonds8

About [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 8555280) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID8555280
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESC[C@H](OC(=O)c1ccccc1SCC(=O)NCc1ccco1)C(=O)NC(C)(C)C
InChIInChI=1S/C21H26N2O5S/c1-14(19(25)23-21(2,3)4)28-20(26)16-9-5-6-10-17(16)29-13-18(24)22-12-15-8-7-11-27-15/h5-11,14H,12-13H2,1-4H3,(H,22,24)(H,23,25)/t14-/m0/s1
InChIKeyGSNCJVYUCCJMOY-AWEZNQCLSA-N
XLogP3.15
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate
CID 8555349
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylsulfanyl)benzoate
CID 51886138
[(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-(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
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 7758226
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7809499
N-[(2-chlorophenyl)methyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 9165300
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 18091294
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxypyridine-3-carboxylate
CID 30925663
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 8709908

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate (CID 8555280) is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate is C[C@H](OC(=O)c1ccccc1SCC(=O)NCc1ccco1)C(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is GSNCJVYUCCJMOY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14(19(25)23-21(2,3)4)28-20(26)16-9-5-6-10-17(16)29-13-18(24)22-12-15-8-7-11-27-15/h5-11,14H,12-13H2,1-4H3,(H,22,24)(H,23,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate?
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 418.52 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 8555280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).