(2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride

C11H14ClF2IN2OS — CID 119312520

IUPAC(2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cc(F)c(I)c(F)c1.Cl
InChIInChI=1S/C11H13F2IN2OS.ClH/c1-18-3-2-9(15)11(17)16-6-4-7(12)10(14)8(13)5-6;/h4-5,9H,2-3,15H2,1H3,(H,16,17);1H/t9-;/m0./s1
InChIKeyPASDURMMFAXLFY-FVGYRXGTSA-N
MW422.67 g/mol
LogP3.01
Rot. Bonds5

About (2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119312520) has the molecular formula C11H14ClF2IN2OS and a molecular weight of 422.67 g/mol. Its IUPAC name is (2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119312520
Molecular FormulaC11H14ClF2IN2OS
Molecular Weight422.67 g/mol
Exact Mass421.95
IUPAC Name(2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cc(F)c(I)c(F)c1.Cl
InChIInChI=1S/C11H13F2IN2OS.ClH/c1-18-3-2-9(15)11(17)16-6-4-7(12)10(14)8(13)5-6;/h4-5,9H,2-3,15H2,1H3,(H,16,17);1H/t9-;/m0./s1
InChIKeyPASDURMMFAXLFY-FVGYRXGTSA-N
XLogP3.01
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.67
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461
dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119263120
(2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide
CID 61149337
(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119281005
(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119278360
3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide
CID 120500001
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 61148606
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride (CID 119312520) is (2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1cc(F)c(I)c(F)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is PASDURMMFAXLFY-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H13F2IN2OS.ClH/c1-18-3-2-9(15)11(17)16-6-4-7(12)10(14)8(13)5-6;/h4-5,9H,2-3,15H2,1H3,(H,16,17);1H/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 422.67 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119312520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).