(2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride

C16H27ClN2OS — CID 119318670

IUPAC(2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC(C)(C)c1ccc(C)cc1.Cl
InChIInChI=1S/C16H26N2OS.ClH/c1-12-5-7-13(8-6-12)16(2,3)11-18-15(19)14(17)9-10-20-4;/h5-8,14H,9-11,17H2,1-4H3,(H,18,19);1H/t14-;/m0./s1
InChIKeyXSCQYOPBUMZHMW-UQKRIMTDSA-N
MW330.93 g/mol
LogP2.89
Rot. Bonds7

About (2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119318670) has the molecular formula C16H27ClN2OS and a molecular weight of 330.93 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119318670
Molecular FormulaC16H27ClN2OS
Molecular Weight330.93 g/mol
Exact Mass330.15
IUPAC Name(2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC(C)(C)c1ccc(C)cc1.Cl
InChIInChI=1S/C16H26N2OS.ClH/c1-12-5-7-13(8-6-12)16(2,3)11-18-15(19)14(17)9-10-20-4;/h5-8,14H,9-11,17H2,1-4H3,(H,18,19);1H/t14-;/m0./s1
InChIKeyXSCQYOPBUMZHMW-UQKRIMTDSA-N
XLogP2.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.93
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[2-(4-chlorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119297358
(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320121
(2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119309915
(2S)-2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;hydrochloride
CID 119290996
(2R)-2-amino-N-(2,2-dimethylbutyl)-4-methylsulfanylbutanamide
CID 103461634
(2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide
CID 119329650
(2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide
CID 119325004
(2S)-2-amino-N-(2-methyl-2-phenylpropyl)pentanamide
CID 93398886
(2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119307411
2-amino-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119957264
(2S)-2-amino-N-(2-methyl-2-methylsulfonylpropyl)-4-methylsulfanylbutanamide
CID 79549856
(2R)-2-amino-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylsulfanylbutanamide
CID 106148043

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119318670) is (2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NCC(C)(C)c1ccc(C)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is XSCQYOPBUMZHMW-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H26N2OS.ClH/c1-12-5-7-13(8-6-12)16(2,3)11-18-15(19)14(17)9-10-20-4;/h5-8,14H,9-11,17H2,1-4H3,(H,18,19);1H/t14-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 330.93 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119318670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).