[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate

C18H19NO4S — CID 8507735

IUPAC[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(SC)cc2)c1
InChIInChI=1S/C18H19NO4S/c1-12(17(20)19-14-5-4-6-15(11-14)22-2)23-18(21)13-7-9-16(24-3)10-8-13/h4-12H,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyLCULLFQGGKNTKQ-LBPRGKRZSA-N
MW345.42 g/mol
LogP3.60
Rot. Bonds6

About [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (PubChem CID 8507735) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
PubChem CID8507735
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(SC)cc2)c1
InChIInChI=1S/C18H19NO4S/c1-12(17(20)19-14-5-4-6-15(11-14)22-2)23-18(21)13-7-9-16(24-3)10-8-13/h4-12H,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyLCULLFQGGKNTKQ-LBPRGKRZSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193392
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994579
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014213
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838427
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8661639
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507813
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612332
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526474
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838862
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194627
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507617

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (CID 8507735) is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate is COc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(SC)cc2)c1.
What is the InChIKey of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The InChIKey is LCULLFQGGKNTKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12(17(20)19-14-5-4-6-15(11-14)22-2)23-18(21)13-7-9-16(24-3)10-8-13/h4-12H,1-3H3,(H,19,20)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate has a molecular weight of 345.42 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8507735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).