(2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide

C16H23F3N2O2S — CID 119315071

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccc(OC(C)C)cc1C(F)(F)F
InChIInChI=1S/C16H23F3N2O2S/c1-10(2)23-12-5-4-11(13(8-12)16(17,18)19)9-21-15(22)14(20)6-7-24-3/h4-5,8,10,14H,6-7,9,20H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyQSRQAOCJIRGMKZ-AWEZNQCLSA-N
MW364.43 g/mol
LogP3.19
Rot. Bonds8

About (2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 119315071) has the molecular formula C16H23F3N2O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID119315071
Molecular FormulaC16H23F3N2O2S
Molecular Weight364.43 g/mol
Exact Mass364.14
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccc(OC(C)C)cc1C(F)(F)F
InChIInChI=1S/C16H23F3N2O2S/c1-10(2)23-12-5-4-11(13(8-12)16(17,18)19)9-21-15(22)14(20)6-7-24-3/h4-5,8,10,14H,6-7,9,20H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyQSRQAOCJIRGMKZ-AWEZNQCLSA-N
XLogP3.19
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide with MolForge

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Related Compounds

2-amino-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 119315081
2-amino-3-methoxy-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 120988650
(2S)-2-amino-3-phenyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 119315068
3-amino-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119768894
(2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 119313991
1-amino-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119315076
(2R)-2-amino-4-methylsulfanyl-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]butanamide
CID 104908222
1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 75493865
(2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide
CID 119335650
(2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119339563
(2S)-2-amino-4-methylsulfanyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119296677
(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 119328598

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide (CID 119315071) is (2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide is CSCC[C@H](N)C(=O)NCc1ccc(OC(C)C)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is QSRQAOCJIRGMKZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23F3N2O2S/c1-10(2)23-12-5-4-11(13(8-12)16(17,18)19)9-21-15(22)14(20)6-7-24-3/h4-5,8,10,14H,6-7,9,20H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 364.43 g/mol, XLogP of 3.19, 8 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-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 119315071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).