(2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide

C16H26N2O2S — CID 119324093

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
SMILESCSCC[C@H](N)C(=O)NCCOc1ccccc1C(C)C
InChIInChI=1S/C16H26N2O2S/c1-12(2)13-6-4-5-7-15(13)20-10-9-18-16(19)14(17)8-11-21-3/h4-7,12,14H,8-11,17H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyVJTPQVMKEVKVLZ-AWEZNQCLSA-N
MW310.46 g/mol
LogP2.39
Rot. Bonds9

About (2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide (PubChem CID 119324093) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
PubChem CID119324093
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
SMILESCSCC[C@H](N)C(=O)NCCOc1ccccc1C(C)C
InChIInChI=1S/C16H26N2O2S/c1-12(2)13-6-4-5-7-15(13)20-10-9-18-16(19)14(17)8-11-21-3/h4-7,12,14H,8-11,17H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyVJTPQVMKEVKVLZ-AWEZNQCLSA-N
XLogP2.39
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.39
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-propan-2-ylphenoxy)ethyl]pentanamide;hydrochloride
CID 119324104
(2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 119321803
(2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119309297
2-amino-3-methyl-N-[2-(2-propan-2-ylphenoxy)ethyl]pentanamide
CID 119784411
2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide
CID 119273581
2-amino-4-(2-propan-2-ylphenoxy)butanoic acid
CID 63039168
(2R)-2-amino-4-methylsulfanyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104909037
(2S)-2-amino-N-(2-ethoxyphenyl)-4-methylsulfanylbutanamide
CID 22691913
(2S)-2-amino-4-methylsulfanyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119296677
(2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119306639
3-(2-aminophenyl)-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide;hydrochloride
CID 120610734
(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-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide (CID 119324093) is (2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide is CSCC[C@H](N)C(=O)NCCOc1ccccc1C(C)C.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide?
The InChIKey is VJTPQVMKEVKVLZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-12(2)13-6-4-5-7-15(13)20-10-9-18-16(19)14(17)8-11-21-3/h4-7,12,14H,8-11,17H2,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide has a molecular weight of 310.46 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide is sourced from PubChem (CID 119324093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).