2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide

C22H30N2O2S — CID 14852306

IUPAC2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide
SMILESCc1cc(O)cc(C)c1CC(N)C(=O)NCCSCCCc1ccccc1
InChIInChI=1S/C22H30N2O2S/c1-16-13-19(25)14-17(2)20(16)15-21(23)22(26)24-10-12-27-11-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-14,21,25H,6,9-12,15,23H2,1-2H3,(H,24,26)
InChIKeyZMTYLTJWGZEGIG-UHFFFAOYSA-N
MW386.56 g/mol
LogP3.36
Rot. Bonds10

About 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide

2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide (PubChem CID 14852306) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide
PubChem CID14852306
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide
SMILESCc1cc(O)cc(C)c1CC(N)C(=O)NCCSCCCc1ccccc1
InChIInChI=1S/C22H30N2O2S/c1-16-13-19(25)14-17(2)20(16)15-21(23)22(26)24-10-12-27-11-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-14,21,25H,6,9-12,15,23H2,1-2H3,(H,24,26)
InChIKeyZMTYLTJWGZEGIG-UHFFFAOYSA-N
XLogP3.36
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide
CID 14208584
(2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide
CID 106310901
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide
CID 70362483
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride
CID 70362479
(6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide
CID 70407406
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide
CID 14599656
(2R)-2-amino-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 154152987
2-amino-N-ethyl-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 75009597
(2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155527807
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-1-enylamino)propan-2-yl]propanamide
CID 70362543
(2S)-N-[2-[acetamido(3-phenylpropanoyl)amino]-2-methylpropyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 22849406

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide?
The IUPAC name of 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide (CID 14852306) is 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide.
What is the SMILES notation for 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide?
The canonical SMILES for 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide is Cc1cc(O)cc(C)c1CC(N)C(=O)NCCSCCCc1ccccc1.
What is the InChIKey of 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide?
The InChIKey is ZMTYLTJWGZEGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-16-13-19(25)14-17(2)20(16)15-21(23)22(26)24-10-12-27-11-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-14,21,25H,6,9-12,15,23H2,1-2H3,(H,24,26).
What are the key properties of 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide?
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide has a molecular weight of 386.56 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 14852306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).