(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide

C14H22N2O2S — CID 104906757

IUPAC(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
SMILESCOc1ccc(CCNC(=O)[C@H](N)CCSC)cc1
InChIInChI=1S/C14H22N2O2S/c1-18-12-5-3-11(4-6-12)7-9-16-14(17)13(15)8-10-19-2/h3-6,13H,7-10,15H2,1-2H3,(H,16,17)/t13-/m1/s1
InChIKeyYYOWWRBKJHJYAK-CYBMUJFWSA-N
MW282.41 g/mol
LogP1.43
Rot. Bonds8

About (2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide

(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide (PubChem CID 104906757) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is (2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
PubChem CID104906757
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
SMILESCOc1ccc(CCNC(=O)[C@H](N)CCSC)cc1
InChIInChI=1S/C14H22N2O2S/c1-18-12-5-3-11(4-6-12)7-9-16-14(17)13(15)8-10-19-2/h3-6,13H,7-10,15H2,1-2H3,(H,16,17)/t13-/m1/s1
InChIKeyYYOWWRBKJHJYAK-CYBMUJFWSA-N
XLogP1.43
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320730
2-amino-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 43649353
(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate
CID 61302709
3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 18330162
2-amino-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24710031
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
CID 171935110
(2S)-2-amino-N-[2-(3-methylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119301513
(2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride
CID 119322592
(2R)-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 175743514
(2S)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methylpentanamide
CID 22690831
2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 66233283
(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119274865

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide (CID 104906757) is (2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide is COc1ccc(CCNC(=O)[C@H](N)CCSC)cc1.
What is the InChIKey of (2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is YYOWWRBKJHJYAK-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-18-12-5-3-11(4-6-12)7-9-16-14(17)13(15)8-10-19-2/h3-6,13H,7-10,15H2,1-2H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide?
(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 282.41 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 104906757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).