(2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide

C17H28N2O2S — CID 119309297

IUPAC(2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccccc1OCCC(C)C
InChIInChI=1S/C17H28N2O2S/c1-13(2)8-10-21-16-7-5-4-6-14(16)12-19-17(20)15(18)9-11-22-3/h4-7,13,15H,8-12,18H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyDUXYCRHYDWBZPH-HNNXBMFYSA-N
MW324.49 g/mol
LogP2.81
Rot. Bonds10

About (2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide (PubChem CID 119309297) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide
PubChem CID119309297
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name(2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccccc1OCCC(C)C
InChIInChI=1S/C17H28N2O2S/c1-13(2)8-10-21-16-7-5-4-6-14(16)12-19-17(20)15(18)9-11-22-3/h4-7,13,15H,8-12,18H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyDUXYCRHYDWBZPH-HNNXBMFYSA-N
XLogP2.81
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
CID 119324093
(2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320237
(2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride
CID 119759025
(2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 119321803
N-[[2-(3-methylbutoxy)phenyl]methyl]-2-phenylmethoxypropanamide
CID 60618262
2-(4-aminophenyl)-N-[[2-(3-methylbutoxy)phenyl]methyl]acetamide
CID 119759010
(2R)-2-amino-4-methylsulfanyl-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]butanamide
CID 104908222
(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337835
(2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119339563
(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119339476
2-amino-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methoxypropanamide;hydrochloride
CID 120992179
4-(methylamino)-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride
CID 119759011

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide (CID 119309297) is (2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCc1ccccc1OCCC(C)C.
What is the InChIKey of (2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide?
The InChIKey is DUXYCRHYDWBZPH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-13(2)8-10-21-16-7-5-4-6-14(16)12-19-17(20)15(18)9-11-22-3/h4-7,13,15H,8-12,18H2,1-3H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide has a molecular weight of 324.49 g/mol, XLogP of 2.81, 10 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-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119309297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).