(2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide

C17H28N2O2S — CID 119339563

IUPAC(2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide
SMILESCCC(C)Oc1cc(C)ccc1CNC(=O)[C@@H](N)CCSC
InChIInChI=1S/C17H28N2O2S/c1-5-13(3)21-16-10-12(2)6-7-14(16)11-19-17(20)15(18)8-9-22-4/h6-7,10,13,15H,5,8-9,11,18H2,1-4H3,(H,19,20)/t13?,15-/m0/s1
InChIKeyABPADMZYGDEUJB-WUJWULDRSA-N
MW324.49 g/mol
LogP2.87
Rot. Bonds9

About (2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide (PubChem CID 119339563) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide
PubChem CID119339563
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name(2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide
SMILESCCC(C)Oc1cc(C)ccc1CNC(=O)[C@@H](N)CCSC
InChIInChI=1S/C17H28N2O2S/c1-5-13(3)21-16-10-12(2)6-7-14(16)11-19-17(20)15(18)8-9-22-4/h6-7,10,13,15H,5,8-9,11,18H2,1-4H3,(H,19,20)/t13?,15-/m0/s1
InChIKeyABPADMZYGDEUJB-WUJWULDRSA-N
XLogP2.87
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337835
2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119957690
2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120992363
4-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]pentanamide
CID 120563702
(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119339476
2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-2-(oxan-4-yl)acetamide
CID 120795636
(2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320237
4-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]butanamide
CID 119339581
(2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119309297
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119322093
(2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335742
(2S)-2-amino-N-[2-(2-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335774

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide (CID 119339563) is (2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide is CCC(C)Oc1cc(C)ccc1CNC(=O)[C@@H](N)CCSC.
What is the InChIKey of (2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is ABPADMZYGDEUJB-WUJWULDRSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-5-13(3)21-16-10-12(2)6-7-14(16)11-19-17(20)15(18)8-9-22-4/h6-7,10,13,15H,5,8-9,11,18H2,1-4H3,(H,19,20)/t13?,15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide has a molecular weight of 324.49 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119339563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).