2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride

C15H25ClN2OS — CID 119271728

IUPAC2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride
SMILESCCC(CNC(=O)C(N)CCSC)c1ccccc1.Cl
InChIInChI=1S/C15H24N2OS.ClH/c1-3-12(13-7-5-4-6-8-13)11-17-15(18)14(16)9-10-19-2;/h4-8,12,14H,3,9-11,16H2,1-2H3,(H,17,18);1H
InChIKeySTJVUKHJXAVZOR-UHFFFAOYSA-N
MW316.90 g/mol
LogP2.80
Rot. Bonds8

About 2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride

2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride (PubChem CID 119271728) has the molecular formula C15H25ClN2OS and a molecular weight of 316.90 g/mol. Its IUPAC name is 2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride
PubChem CID119271728
Molecular FormulaC15H25ClN2OS
Molecular Weight316.90 g/mol
Exact Mass316.14
IUPAC Name2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride
SMILESCCC(CNC(=O)C(N)CCSC)c1ccccc1.Cl
InChIInChI=1S/C15H24N2OS.ClH/c1-3-12(13-7-5-4-6-8-13)11-17-15(18)14(16)9-10-19-2;/h4-8,12,14H,3,9-11,16H2,1-2H3,(H,17,18);1H
InChIKeySTJVUKHJXAVZOR-UHFFFAOYSA-N
XLogP2.80
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.90
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
CID 70070653
2-amino-N-(4-hydroxy-2-phenylpentyl)pentanamide;hydrochloride
CID 119345437
(2R)-2-amino-N-(2-methylbutyl)-4-methylsulfanylbutanamide
CID 104908379
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
CID 104898570
2-phenylbutylurea
CID 137320233
2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide
CID 119273581
3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid
CID 81072542
methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
CID 140999668
(2S)-2-amino-N-[2-(3-methylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119301513
(2S)-2-amino-N-(2-phenylpropyl)butanamide;hydrochloride
CID 119270188
(2S)-2-amino-N-(2-hydroxypentyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119323572
(2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride
CID 119344754

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride?
The IUPAC name of 2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride (CID 119271728) is 2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride.
What is the SMILES notation for 2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride?
The canonical SMILES for 2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride is CCC(CNC(=O)C(N)CCSC)c1ccccc1.Cl.
What is the InChIKey of 2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride?
The InChIKey is STJVUKHJXAVZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS.ClH/c1-3-12(13-7-5-4-6-8-13)11-17-15(18)14(16)9-10-19-2;/h4-8,12,14H,3,9-11,16H2,1-2H3,(H,17,18);1H.
What are the key properties of 2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride?
2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride has a molecular weight of 316.90 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride is sourced from PubChem (CID 119271728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).