(2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid

C12H15Cl2NO2S — CID 114189189

IUPAC(2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1cccc(Cl)c1Cl)[C@H](N)C(=O)O
InChIInChI=1S/C12H15Cl2NO2S/c1-12(2,10(15)11(16)17)18-6-7-4-3-5-8(13)9(7)14/h3-5,10H,6,15H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyJJFRDECWUAVZPU-SNVBAGLBSA-N
MW308.23 g/mol
LogP3.42
Rot. Bonds5

About (2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid

(2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 114189189) has the molecular formula C12H15Cl2NO2S and a molecular weight of 308.23 g/mol. Its IUPAC name is (2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID114189189
Molecular FormulaC12H15Cl2NO2S
Molecular Weight308.23 g/mol
Exact Mass307.02
IUPAC Name(2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1cccc(Cl)c1Cl)[C@H](N)C(=O)O
InChIInChI=1S/C12H15Cl2NO2S/c1-12(2,10(15)11(16)17)18-6-7-4-3-5-8(13)9(7)14/h3-5,10H,6,15H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyJJFRDECWUAVZPU-SNVBAGLBSA-N
XLogP3.42
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443915
(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
CID 106442450
(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid
CID 106442601
(2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443261
(2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119736266
(2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid
CID 106443253
(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid
CID 106443701
(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106442635
2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79015641
(2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 106443604
3-amino-1-(2,3-dichlorophenyl)-3-phenylbutan-2-one
CID 107311328
1-(2,3-dichlorophenyl)-3,3-difluorobutan-2-one
CID 130757125

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid (CID 114189189) is (2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid is CC(C)(SCc1cccc(Cl)c1Cl)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is JJFRDECWUAVZPU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15Cl2NO2S/c1-12(2,10(15)11(16)17)18-6-7-4-3-5-8(13)9(7)14/h3-5,10H,6,15H2,1-2H3,(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid?
(2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 308.23 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 114189189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).