N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide

C16H26N2O2S — CID 119585532

IUPACN-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SC(C)C(=O)NC(CN)CC(C)C)cc1
InChIInChI=1S/C16H26N2O2S/c1-11(2)9-13(10-17)18-16(19)12(3)21-15-7-5-14(20-4)6-8-15/h5-8,11-13H,9-10,17H2,1-4H3,(H,18,19)
InChIKeyAWJJSFVIKUUNTO-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.67
Rot. Bonds8

About N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide

N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 119585532) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID119585532
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SC(C)C(=O)NC(CN)CC(C)C)cc1
InChIInChI=1S/C16H26N2O2S/c1-11(2)9-13(10-17)18-16(19)12(3)21-15-7-5-14(20-4)6-8-15/h5-8,11-13H,9-10,17H2,1-4H3,(H,18,19)
InChIKeyAWJJSFVIKUUNTO-UHFFFAOYSA-N
XLogP2.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
CID 119238130
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide
CID 94027318
N-(2-aminoethyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119382103
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 94012975
N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 119588609
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 94019240
2-(4-chlorophenyl)sulfanyl-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 46771833
2-(4-methoxyphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 132760074
(2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 119368545
(2R)-2-(4-methoxyphenyl)sulfanyl-N-methylpropanamide
CID 30378344
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94013079
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 92673492

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide (CID 119585532) is N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(SC(C)C(=O)NC(CN)CC(C)C)cc1.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is AWJJSFVIKUUNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-11(2)9-13(10-17)18-16(19)12(3)21-15-7-5-14(20-4)6-8-15/h5-8,11-13H,9-10,17H2,1-4H3,(H,18,19).
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide?
N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 310.46 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 119585532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).