[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate

C19H20ClNO4S — CID 8012596

IUPAC[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2cc(SC)ccc2Cl)cc1
InChIInChI=1S/C19H20ClNO4S/c1-12(18(22)21-11-13-4-6-14(24-2)7-5-13)25-19(23)16-10-15(26-3)8-9-17(16)20/h4-10,12H,11H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyYUCXQLJIWDKXLE-LBPRGKRZSA-N
MW393.89 g/mol
LogP3.93
Rot. Bonds7

About [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 8012596) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID8012596
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2cc(SC)ccc2Cl)cc1
InChIInChI=1S/C19H20ClNO4S/c1-12(18(22)21-11-13-4-6-14(24-2)7-5-13)25-19(23)16-10-15(26-3)8-9-17(16)20/h4-10,12H,11H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyYUCXQLJIWDKXLE-LBPRGKRZSA-N
XLogP3.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate with MolForge

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Related Compounds

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508278
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7291407
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2363106
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878223
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785254
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2638016
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55420534
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 42968560
[(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2103450
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 40576521
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 8632417
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786151

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate (CID 8012596) is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate is COc1ccc(CNC(=O)[C@H](C)OC(=O)c2cc(SC)ccc2Cl)cc1.
What is the InChIKey of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is YUCXQLJIWDKXLE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-12(18(22)21-11-13-4-6-14(24-2)7-5-13)25-19(23)16-10-15(26-3)8-9-17(16)20/h4-10,12H,11H2,1-3H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 393.89 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 8012596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).