[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

C21H23NO3S2 — CID 9457015

IUPAC[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESC[C@H](c1ccccc1)N(C)C(=O)COC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C21H23NO3S2/c1-15(16-6-4-3-5-7-16)22(2)19(23)14-25-20(24)17-8-10-18(11-9-17)21-26-12-13-27-21/h3-11,15,21H,12-14H2,1-2H3/t15-/m1/s1
InChIKeyBHWHLSVILQOFNX-OAHLLOKOSA-N
MW401.55 g/mol
LogP4.54
Rot. Bonds6

About [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 9457015) has the molecular formula C21H23NO3S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID9457015
Molecular FormulaC21H23NO3S2
Molecular Weight401.55 g/mol
Exact Mass401.11
IUPAC Name[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESC[C@H](c1ccccc1)N(C)C(=O)COC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C21H23NO3S2/c1-15(16-6-4-3-5-7-16)22(2)19(23)14-25-20(24)17-8-10-18(11-9-17)21-26-12-13-27-21/h3-11,15,21H,12-14H2,1-2H3/t15-/m1/s1
InChIKeyBHWHLSVILQOFNX-OAHLLOKOSA-N
XLogP4.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate with MolForge

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Related Compounds

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 46810880
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 9457782
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate
CID 55570576
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595614
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 9487310
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 43051091
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 55365016
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate
CID 46811420
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744279
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744263
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18192150
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55385966

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 9457015) is [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is C[C@H](c1ccccc1)N(C)C(=O)COC(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is BHWHLSVILQOFNX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23NO3S2/c1-15(16-6-4-3-5-7-16)22(2)19(23)14-25-20(24)17-8-10-18(11-9-17)21-26-12-13-27-21/h3-11,15,21H,12-14H2,1-2H3/t15-/m1/s1.
What are the key properties of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 401.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 9457015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).