[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate

C15H22N2O5S — CID 174818507

IUPAC[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate
SMILESCOc1ccc(CNC(=O)[C@@H](CCSC)OC(N)=O)cc1OC
InChIInChI=1S/C15H22N2O5S/c1-20-11-5-4-10(8-13(11)21-2)9-17-14(18)12(6-7-23-3)22-15(16)19/h4-5,8,12H,6-7,9H2,1-3H3,(H2,16,19)(H,17,18)/t12-/m1/s1
InChIKeyILLCETLGLDSJRK-GFCCVEGCSA-N
MW342.42 g/mol
LogP1.54
Rot. Bonds9

About [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate

[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate (PubChem CID 174818507) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate
PubChem CID174818507
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate
SMILESCOc1ccc(CNC(=O)[C@@H](CCSC)OC(N)=O)cc1OC
InChIInChI=1S/C15H22N2O5S/c1-20-11-5-4-10(8-13(11)21-2)9-17-14(18)12(6-7-23-3)22-15(16)19/h4-5,8,12H,6-7,9H2,1-3H3,(H2,16,19)(H,17,18)/t12-/m1/s1
InChIKeyILLCETLGLDSJRK-GFCCVEGCSA-N
XLogP1.54
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxypropanamide
CID 106111327
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 8833312
2-amino-N-[(3,4-dimethoxyphenyl)methyl]-4-methoxybutanamide
CID 62473722
(2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride
CID 119272313
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575816
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide
CID 2126900
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methoxyphenoxy)butanamide
CID 38003558
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylsulfanylphenoxy)propanamide
CID 40817451
(2S)-2-(4-chlorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 29419335

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate?
The IUPAC name of [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate (CID 174818507) is [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate.
What is the SMILES notation for [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate?
The canonical SMILES for [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate is COc1ccc(CNC(=O)[C@@H](CCSC)OC(N)=O)cc1OC.
What is the InChIKey of [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate?
The InChIKey is ILLCETLGLDSJRK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-20-11-5-4-10(8-13(11)21-2)9-17-14(18)12(6-7-23-3)22-15(16)19/h4-5,8,12H,6-7,9H2,1-3H3,(H2,16,19)(H,17,18)/t12-/m1/s1.
What are the key properties of [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate?
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate has a molecular weight of 342.42 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 174818507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).