(2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide

C15H22ClFN2OS — CID 119325004

IUPAC(2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C15H22ClFN2OS/c1-15(2,11-5-4-10(17)8-12(11)16)9-19-14(20)13(18)6-7-21-3/h4-5,8,13H,6-7,9,18H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyYISHNIHWTRITML-ZDUSSCGKSA-N
MW332.87 g/mol
LogP2.95
Rot. Bonds7

About (2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide (PubChem CID 119325004) has the molecular formula C15H22ClFN2OS and a molecular weight of 332.87 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide
PubChem CID119325004
Molecular FormulaC15H22ClFN2OS
Molecular Weight332.87 g/mol
Exact Mass332.11
IUPAC Name(2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C15H22ClFN2OS/c1-15(2,11-5-4-10(17)8-12(11)16)9-19-14(20)13(18)6-7-21-3/h4-5,8,13H,6-7,9,18H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyYISHNIHWTRITML-ZDUSSCGKSA-N
XLogP2.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.87
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]pentanamide
CID 119325016
(2S)-2-amino-N-[2-(4-chlorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119297358
(2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119318670
(2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119309915
(2R)-2-amino-N-(2,2-dimethylbutyl)-4-methylsulfanylbutanamide
CID 103461634
(2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide
CID 119329650
2-(4-aminophenyl)-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]acetamide;hydrochloride
CID 119786039
(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320121
(2S)-2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;hydrochloride
CID 119290996
2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 76892783
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61149301
(2R)-2-amino-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylsulfanylbutanamide
CID 106148043

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide (CID 119325004) is (2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCC(C)(C)c1ccc(F)cc1Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide?
The InChIKey is YISHNIHWTRITML-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22ClFN2OS/c1-15(2,11-5-4-10(17)8-12(11)16)9-19-14(20)13(18)6-7-21-3/h4-5,8,13H,6-7,9,18H2,1-3H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide has a molecular weight of 332.87 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119325004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).