2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide

C16H26N2O2S — CID 119273581

IUPAC2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide
SMILESCSCCC(N)C(=O)NCCCOC(C)c1ccccc1
InChIInChI=1S/C16H26N2O2S/c1-13(14-7-4-3-5-8-14)20-11-6-10-18-16(19)15(17)9-12-21-2/h3-5,7-8,13,15H,6,9-12,17H2,1-2H3,(H,18,19)
InChIKeyLGWHWSDWRNKQCI-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.35
Rot. Bonds10

About 2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide

2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide (PubChem CID 119273581) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide.

Molecular Properties

Compound Name2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide
PubChem CID119273581
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide
SMILESCSCCC(N)C(=O)NCCCOC(C)c1ccccc1
InChIInChI=1S/C16H26N2O2S/c1-13(14-7-4-3-5-8-14)20-11-6-10-18-16(19)15(17)9-12-21-2/h3-5,7-8,13,15H,6,9-12,17H2,1-2H3,(H,18,19)
InChIKeyLGWHWSDWRNKQCI-UHFFFAOYSA-N
XLogP2.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-phenyl-N-[3-(1-phenylethoxy)propyl]propanamide;hydrochloride
CID 119273566
2-amino-2-(4-methylphenyl)-N-[3-(1-phenylethoxy)propyl]acetamide
CID 120666814
1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61279257
(2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
CID 119324093
2-amino-N-(3-methylsulfanylpropyl)-2-phenylacetamide
CID 63960595
(2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
CID 70070653
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 104907974
(2R)-2-amino-N-[3-(N-methylanilino)propyl]-4-methylsulfanylbutanamide
CID 104906752
(2R)-2-amino-4-methylsulfanyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104909037
(2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119331581
(2S)-2-amino-N-(4-methylpentyl)-4-methylsulfanylbutanamide
CID 61158173
2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride
CID 119271728

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide?
The IUPAC name of 2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide (CID 119273581) is 2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide.
What is the SMILES notation for 2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide?
The canonical SMILES for 2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide is CSCCC(N)C(=O)NCCCOC(C)c1ccccc1.
What is the InChIKey of 2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide?
The InChIKey is LGWHWSDWRNKQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-13(14-7-4-3-5-8-14)20-11-6-10-18-16(19)15(17)9-12-21-2/h3-5,7-8,13,15H,6,9-12,17H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide?
2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide has a molecular weight of 310.46 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide is sourced from PubChem (CID 119273581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).