(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide

C14H21ClN2OS — CID 104907715

IUPAC(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide
SMILESCCN(Cc1cccc(Cl)c1)C(=O)[C@H](N)CCSC
InChIInChI=1S/C14H21ClN2OS/c1-3-17(14(18)13(16)7-8-19-2)10-11-5-4-6-12(15)9-11/h4-6,9,13H,3,7-8,10,16H2,1-2H3/t13-/m1/s1
InChIKeyXFKLESVHIZERMH-CYBMUJFWSA-N
MW300.86 g/mol
LogP2.77
Rot. Bonds7

About (2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide

(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide (PubChem CID 104907715) has the molecular formula C14H21ClN2OS and a molecular weight of 300.86 g/mol. Its IUPAC name is (2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide
PubChem CID104907715
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC Name(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide
SMILESCCN(Cc1cccc(Cl)c1)C(=O)[C@H](N)CCSC
InChIInChI=1S/C14H21ClN2OS/c1-3-17(14(18)13(16)7-8-19-2)10-11-5-4-6-12(15)9-11/h4-6,9,13H,3,7-8,10,16H2,1-2H3/t13-/m1/s1
InChIKeyXFKLESVHIZERMH-CYBMUJFWSA-N
XLogP2.77
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethylbutanamide;hydrochloride
CID 119289151
(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylpentanamide
CID 61163352
2-amino-N-[(3-chlorophenyl)methyl]-N-ethylbutanediamide
CID 54871050
3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid
CID 64896505
(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909732
N-[(3-chlorophenyl)methyl]-N-ethyl-2,2-difluoroacetamide
CID 103514771
(2R)-2-amino-N-ethyl-N-[(4-methoxyphenyl)methyl]-4-methylsulfanylbutanamide
CID 104907794
5-amino-N-[(3-chlorophenyl)methyl]-N-ethylhexanamide
CID 82852385
3-amino-N-[(3-chlorophenyl)methyl]-N-ethylbutanamide;hydrochloride
CID 119723003
3-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-2-phenylpropanamide
CID 119722974
(2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 61165636
(2R)-2-amino-N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanylbutanamide
CID 104907677

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide (CID 104907715) is (2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide is CCN(Cc1cccc(Cl)c1)C(=O)[C@H](N)CCSC.
What is the InChIKey of (2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide?
The InChIKey is XFKLESVHIZERMH-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-3-17(14(18)13(16)7-8-19-2)10-11-5-4-6-12(15)9-11/h4-6,9,13H,3,7-8,10,16H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide?
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide has a molecular weight of 300.86 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 104907715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).