[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate

C16H21NO3S2 — CID 8851137

IUPAC[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCCCNC(=O)[C@H](C)OC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C16H21NO3S2/c1-3-8-17-14(18)11(2)20-15(19)12-4-6-13(7-5-12)16-21-9-10-22-16/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyZIVGDLKDPSIKJB-NSHDSACASA-N
MW339.48 g/mol
LogP3.24
Rot. Bonds6

About [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate

[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 8851137) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID8851137
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCCCNC(=O)[C@H](C)OC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C16H21NO3S2/c1-3-8-17-14(18)11(2)20-15(19)12-4-6-13(7-5-12)16-21-9-10-22-16/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyZIVGDLKDPSIKJB-NSHDSACASA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851040
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851162
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744361
[(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate
CID 8595549
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 11914639
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851072
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744178
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851228
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 11914640
4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 7972240
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851201
[1-oxo-1-(propylamino)propan-2-yl] naphthalene-2-carboxylate
CID 18090823

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate (CID 8851137) is [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate is CCCNC(=O)[C@H](C)OC(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is ZIVGDLKDPSIKJB-NSHDSACASA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-3-8-17-14(18)11(2)20-15(19)12-4-6-13(7-5-12)16-21-9-10-22-16/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 339.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 8851137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).