[(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate

C17H16ClNO3S — CID 7790658

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESC[C@@H](OC(=O)c1cccc(CSc2ccc(Cl)cc2)c1)C(N)=O
InChIInChI=1S/C17H16ClNO3S/c1-11(16(19)20)22-17(21)13-4-2-3-12(9-13)10-23-15-7-5-14(18)6-8-15/h2-9,11H,10H2,1H3,(H2,19,20)/t11-/m1/s1
InChIKeyXGRSBMZUOSKKAE-LLVKDONJSA-N
MW349.84 g/mol
LogP3.66
Rot. Bonds6

About [(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate

[(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 7790658) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID7790658
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESC[C@@H](OC(=O)c1cccc(CSc2ccc(Cl)cc2)c1)C(N)=O
InChIInChI=1S/C17H16ClNO3S/c1-11(16(19)20)22-17(21)13-4-2-3-12(9-13)10-23-15-7-5-14(18)6-8-15/h2-9,11H,10H2,1H3,(H2,19,20)/t11-/m1/s1
InChIKeyXGRSBMZUOSKKAE-LLVKDONJSA-N
XLogP3.66
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7790661
[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7790646
[(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523873
3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide
CID 63581336
3-[(4-methoxyphenyl)sulfanylmethyl]benzamide
CID 47172855
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609494
(1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate
CID 55998643
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836907
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate
CID 94804930
(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate
CID 42900603

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 7790658) is [(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate is C[C@@H](OC(=O)c1cccc(CSc2ccc(Cl)cc2)c1)C(N)=O.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is XGRSBMZUOSKKAE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-11(16(19)20)22-17(21)13-4-2-3-12(9-13)10-23-15-7-5-14(18)6-8-15/h2-9,11H,10H2,1H3,(H2,19,20)/t11-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate?
[(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 349.84 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7790658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).