2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide

C14H22N2O2S — CID 114350771

IUPAC2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide
SMILESCSC(C)CCNC(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C14H22N2O2S/c1-10(19-2)7-8-16-14(18)13(15)9-11-3-5-12(17)6-4-11/h3-6,10,13,17H,7-9,15H2,1-2H3,(H,16,18)
InChIKeyMXRQHFAHQSDPMD-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.52
Rot. Bonds7

About 2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide

2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide (PubChem CID 114350771) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide
PubChem CID114350771
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide
SMILESCSC(C)CCNC(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C14H22N2O2S/c1-10(19-2)7-8-16-14(18)13(15)9-11-3-5-12(17)6-4-11/h3-6,10,13,17H,7-9,15H2,1-2H3,(H,16,18)
InChIKeyMXRQHFAHQSDPMD-UHFFFAOYSA-N
XLogP1.52
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide
CID 104861427
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(5-methylhexyl)propanamide
CID 104905427
(2R)-2-amino-N-(5-hydroxy-4-methylpentyl)-3-(4-hydroxyphenyl)propanamide
CID 106161295
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904759
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 61156108
(2R)-2-amino-N-(4-aminobutyl)-3-(4-hydroxyphenyl)propanamide
CID 104904980
(2R)-2-amino-N-(2,3-dimethylbutyl)-3-(4-hydroxyphenyl)propanamide
CID 104905233
2-amino-3-(4-hydroxyphenyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]propanamide
CID 76947546
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-sulfamoylethyl)propanamide
CID 61154717
(2R)-2-amino-N-(3-ethoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904634
2-amino-3-(4-hydroxyphenyl)-N-(4,4,4-trifluorobutyl)propanamide
CID 114350635

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide (CID 114350771) is 2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide is CSC(C)CCNC(=O)C(N)Cc1ccc(O)cc1.
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide?
The InChIKey is MXRQHFAHQSDPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10(19-2)7-8-16-14(18)13(15)9-11-3-5-12(17)6-4-11/h3-6,10,13,17H,7-9,15H2,1-2H3,(H,16,18).
What are the key properties of 2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide?
2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide has a molecular weight of 282.41 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide is sourced from PubChem (CID 114350771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).