2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid

C13H16ClNO3S — CID 61261362

IUPAC2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)CSCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO3S/c1-13(2,12(17)18)15-11(16)8-19-7-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXCKDWPFKJIKWCC-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.55
Rot. Bonds6

About 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid (PubChem CID 61261362) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
PubChem CID61261362
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)CSCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO3S/c1-13(2,12(17)18)15-11(16)8-19-7-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXCKDWPFKJIKWCC-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
CID 79792860
N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119570488
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 8552014
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 28579550
3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid
CID 114790011
2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid
CID 108808131
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-chloroprop-2-enyl)acetamide
CID 115637013
2-benzylsulfanyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 100733886
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 80750189
2-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 61261366

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid (CID 61261362) is 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)CSCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid?
The InChIKey is XCKDWPFKJIKWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-13(2,12(17)18)15-11(16)8-19-7-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid?
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid has a molecular weight of 301.79 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 61261362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).