(2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide

C17H28N2O2S — CID 119321803

IUPAC(2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCCOc1ccccc1C(C)(C)C
InChIInChI=1S/C17H28N2O2S/c1-17(2,3)13-7-5-6-8-15(13)21-11-10-19-16(20)14(18)9-12-22-4/h5-8,14H,9-12,18H2,1-4H3,(H,19,20)/t14-/m0/s1
InChIKeyBLTZKWYJJLQGDR-AWEZNQCLSA-N
MW324.49 g/mol
LogP2.56
Rot. Bonds8

About (2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide (PubChem CID 119321803) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide
PubChem CID119321803
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name(2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCCOc1ccccc1C(C)(C)C
InChIInChI=1S/C17H28N2O2S/c1-17(2,3)13-7-5-6-8-15(13)21-11-10-19-16(20)14(18)9-12-22-4/h5-8,14H,9-12,18H2,1-4H3,(H,19,20)/t14-/m0/s1
InChIKeyBLTZKWYJJLQGDR-AWEZNQCLSA-N
XLogP2.56
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-3-methoxypropanamide
CID 120989442
(2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
CID 119324093
2-(2-tert-butylphenoxy)ethylcarbamic acid
CID 118869764
(2S)-2-amino-4-methylsulfanyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119296677
(2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119309297
3-amino-N-[2-(2-tert-butylphenoxy)ethyl]propanamide;hydrochloride
CID 119321799
(2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride
CID 119344754
2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide
CID 119273581
(2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119306639
(2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119331581
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2R)-2-amino-4-methylsulfanyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104909037

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide (CID 119321803) is (2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCCOc1ccccc1C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is BLTZKWYJJLQGDR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-17(2,3)13-7-5-6-8-15(13)21-11-10-19-16(20)14(18)9-12-22-4/h5-8,14H,9-12,18H2,1-4H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 324.49 g/mol, XLogP of 2.56, 8 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-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119321803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).