(2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide

C17H28N2O3S — CID 119800637

IUPAC(2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide
SMILESCOc1cc(CN(C)C(=O)[C@@H](N)CC(C)C)c(SC)cc1OC
InChIInChI=1S/C17H28N2O3S/c1-11(2)7-13(18)17(20)19(3)10-12-8-14(21-4)15(22-5)9-16(12)23-6/h8-9,11,13H,7,10,18H2,1-6H3/t13-/m0/s1
InChIKeyFXHMJFONHUTTRN-ZDUSSCGKSA-N
MW340.49 g/mol
LogP2.76
Rot. Bonds8

About (2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide

(2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide (PubChem CID 119800637) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide
PubChem CID119800637
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name(2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide
SMILESCOc1cc(CN(C)C(=O)[C@@H](N)CC(C)C)c(SC)cc1OC
InChIInChI=1S/C17H28N2O3S/c1-11(2)7-13(18)17(20)19(3)10-12-8-14(21-4)15(22-5)9-16(12)23-6/h8-9,11,13H,7,10,18H2,1-6H3/t13-/m0/s1
InChIKeyFXHMJFONHUTTRN-ZDUSSCGKSA-N
XLogP2.76
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[(2-methoxyphenyl)methyl]-N,4-dimethylpentanamide;hydrochloride
CID 119681273
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethyl-3-(methylamino)propanamide;hydrochloride
CID 119800612
4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide
CID 119333284
(2S)-2-amino-N-[(4-methoxy-3-methylphenyl)methyl]-N,4-dimethylpentanamide;hydrochloride
CID 119766961
(2S)-2-amino-N-[(4-methoxy-3,5-dimethylphenyl)methyl]-N,4-dimethylpentanamide
CID 119766907
2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-methoxy-N-methylpropanamide;hydrochloride
CID 120983852
(2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119309860
(2R)-2-amino-N,4-dimethyl-N-[(3-methylsulfanylphenyl)methyl]pentanamide
CID 56877658
N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193852
3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119800594
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-4-(methoxymethyl)-N-methylpiperidine-4-carboxamide
CID 120635543
2-amino-N-[(3,4-difluorophenyl)methyl]-N,4-dimethylpentanamide
CID 54869994

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide (CID 119800637) is (2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide is COc1cc(CN(C)C(=O)[C@@H](N)CC(C)C)c(SC)cc1OC.
What is the InChIKey of (2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide?
The InChIKey is FXHMJFONHUTTRN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-11(2)7-13(18)17(20)19(3)10-12-8-14(21-4)15(22-5)9-16(12)23-6/h8-9,11,13H,7,10,18H2,1-6H3/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide?
(2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide has a molecular weight of 340.49 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide is sourced from PubChem (CID 119800637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).