(2S)-2-amino-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride

C18H29ClN2OS — CID 119315991

IUPAC(2S)-2-amino-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC1(c2cccc(C)c2)CCCC1.Cl
InChIInChI=1S/C18H28N2OS.ClH/c1-14-6-5-7-15(12-14)18(9-3-4-10-18)13-20-17(21)16(19)8-11-22-2;/h5-7,12,16H,3-4,8-11,13,19H2,1-2H3,(H,20,21);1H/t16-;/m0./s1
InChIKeyREINFUCYYODGAK-NTISSMGPSA-N
MW356.96 g/mol
LogP3.43
Rot. Bonds7

About (2S)-2-amino-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119315991) has the molecular formula C18H29ClN2OS and a molecular weight of 356.96 g/mol. Its IUPAC name is (2S)-2-amino-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119315991
Molecular FormulaC18H29ClN2OS
Molecular Weight356.96 g/mol
Exact Mass356.17
IUPAC Name(2S)-2-amino-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC1(c2cccc(C)c2)CCCC1.Cl
InChIInChI=1S/C18H28N2OS.ClH/c1-14-6-5-7-15(12-14)18(9-3-4-10-18)13-20-17(21)16(19)8-11-22-2;/h5-7,12,16H,3-4,8-11,13,19H2,1-2H3,(H,20,21);1H/t16-;/m0./s1
InChIKeyREINFUCYYODGAK-NTISSMGPSA-N
XLogP3.43
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.96
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide
CID 119325122
(2S)-2-amino-N-[[1-(4-bromophenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide
CID 119331509
4-amino-N-[[1-(3-methylphenyl)cyclohexyl]methyl]pentanamide;hydrochloride
CID 120560680
(2R)-2-(carbamoylamino)-N-[[1-(3-methylphenyl)cyclopentyl]methyl]propanamide
CID 95326754
(2S)-2-amino-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide
CID 119293591
(2S)-2-amino-N-[2-(3-methylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119301513
2-amino-N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119956961
(2S)-2-amino-N-[(1-benzylcyclobutyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119345260
3-amino-N-[[1-(3-methylphenyl)cyclohexyl]methyl]propanamide
CID 119295111
3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide
CID 55493157
(2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335742
(2R)-2-amino-N-[[1-(3-chlorophenyl)cyclopentyl]methyl]propanamide;hydrochloride
CID 119303910

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119315991) is (2S)-2-amino-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NCC1(c2cccc(C)c2)CCCC1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is REINFUCYYODGAK-NTISSMGPSA-N. The full InChI is InChI=1S/C18H28N2OS.ClH/c1-14-6-5-7-15(12-14)18(9-3-4-10-18)13-20-17(21)16(19)8-11-22-2;/h5-7,12,16H,3-4,8-11,13,19H2,1-2H3,(H,20,21);1H/t16-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 356.96 g/mol, XLogP of 3.43, 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-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119315991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).