2-(4-acetamidophenyl)sulfanyl-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide;hydrochloride

C17H28ClN3O2S — CID 119607464

IUPAC2-(4-acetamidophenyl)sulfanyl-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide;hydrochloride
SMILESCC(=O)Nc1ccc(SC(C)C(=O)NC(C)(CN)C(C)C)cc1.Cl
InChIInChI=1S/C17H27N3O2S.ClH/c1-11(2)17(5,10-18)20-16(22)12(3)23-15-8-6-14(7-9-15)19-13(4)21;/h6-9,11-12H,10,18H2,1-5H3,(H,19,21)(H,20,22);1H
InChIKeyFDKTWYGEGLCREA-UHFFFAOYSA-N
MW373.95 g/mol
LogP3.04
Rot. Bonds7

About 2-(4-acetamidophenyl)sulfanyl-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide;hydrochloride

2-(4-acetamidophenyl)sulfanyl-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide;hydrochloride (PubChem CID 119607464) has the molecular formula C17H28ClN3O2S and a molecular weight of 373.95 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanyl-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanyl-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide;hydrochloride
PubChem CID119607464
Molecular FormulaC17H28ClN3O2S
Molecular Weight373.95 g/mol
Exact Mass373.16
IUPAC Name2-(4-acetamidophenyl)sulfanyl-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide;hydrochloride
SMILESCC(=O)Nc1ccc(SC(C)C(=O)NC(C)(CN)C(C)C)cc1.Cl
InChIInChI=1S/C17H27N3O2S.ClH/c1-11(2)17(5,10-18)20-16(22)12(3)23-15-8-6-14(7-9-15)19-13(4)21;/h6-9,11-12H,10,18H2,1-5H3,(H,19,21)(H,20,22);1H
InChIKeyFDKTWYGEGLCREA-UHFFFAOYSA-N
XLogP3.04
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.95
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012
4-[[(2S)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]benzamide
CID 7999917
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(2-methylpropanoylamino)benzamide;hydrochloride
CID 119607897
2-(4-acetamidophenyl)sulfanyl-N-(2-amino-1-cyclopropylethyl)propanamide
CID 119615568
(2R)-2-(4-acetamidophenyl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 2093262
(2S)-2-(4-acetamidophenyl)sulfanyl-N-cyclopentylpropanamide
CID 2423355
S-[4-[2-(4-acetamidophenyl)sulfanylpropanoylamino]phenyl] N,N-dimethylcarbamothioate
CID 56576789
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 9453544
N-[3-(aminomethyl)pentan-3-yl]-2-(4-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 119569128
N-(1-amino-2,3-dimethylbutan-2-yl)-4-benzamidobenzamide;hydrochloride
CID 119607871
2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide
CID 19317772
3-amino-2,2-dimethyl-N-(4-propan-2-ylsulfanylphenyl)propanamide
CID 115154519

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide;hydrochloride?
The IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide;hydrochloride (CID 119607464) is 2-(4-acetamidophenyl)sulfanyl-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide;hydrochloride.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanyl-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide;hydrochloride?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanyl-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide;hydrochloride is CC(=O)Nc1ccc(SC(C)C(=O)NC(C)(CN)C(C)C)cc1.Cl.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanyl-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide;hydrochloride?
The InChIKey is FDKTWYGEGLCREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S.ClH/c1-11(2)17(5,10-18)20-16(22)12(3)23-15-8-6-14(7-9-15)19-13(4)21;/h6-9,11-12H,10,18H2,1-5H3,(H,19,21)(H,20,22);1H.
What are the key properties of 2-(4-acetamidophenyl)sulfanyl-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide;hydrochloride?
2-(4-acetamidophenyl)sulfanyl-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide;hydrochloride has a molecular weight of 373.95 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanyl-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 119607464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).