[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate

C15H21NO3S — CID 8994629

IUPAC[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O[C@H](C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C15H21NO3S/c1-10(2)9-16-14(17)11(3)19-15(18)12-5-7-13(20-4)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,16,17)/t11-/m1/s1
InChIKeySRKIBENEEYMUKP-LLVKDONJSA-N
MW295.40 g/mol
LogP2.73
Rot. Bonds6

About [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (PubChem CID 8994629) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
PubChem CID8994629
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O[C@H](C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C15H21NO3S/c1-10(2)9-16-14(17)11(3)19-15(18)12-5-7-13(20-4)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,16,17)/t11-/m1/s1
InChIKeySRKIBENEEYMUKP-LLVKDONJSA-N
XLogP2.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate
CID 95348233
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507677
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507617
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 9064395
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate
CID 78998309
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 8890040
butan-2-yl 4-methylsulfanylbenzoate
CID 91724987
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994548
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959112
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507772
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994657
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507732

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The IUPAC name of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (CID 8994629) is [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The canonical SMILES for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)O[C@H](C)C(=O)NCC(C)C)cc1.
What is the InChIKey of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The InChIKey is SRKIBENEEYMUKP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10(2)9-16-14(17)11(3)19-15(18)12-5-7-13(20-4)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,16,17)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate has a molecular weight of 295.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8994629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).