2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid

C12H13Cl2NO3S — CID 119172113

IUPAC2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO3S/c1-15(5-12(17)18)11(16)7-19-6-8-2-3-9(13)4-10(8)14/h2-4H,5-7H2,1H3,(H,17,18)
InChIKeyKCBFHCNRKQYULJ-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.77
Rot. Bonds6

About 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid

2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid (PubChem CID 119172113) has the molecular formula C12H13Cl2NO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid
PubChem CID119172113
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC Name2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO3S/c1-15(5-12(17)18)11(16)7-19-6-8-2-3-9(13)4-10(8)14/h2-4H,5-7H2,1H3,(H,17,18)
InChIKeyKCBFHCNRKQYULJ-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide
CID 119582608
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119551541
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 134058084
2-[[2-(5-chloro-2-fluorophenyl)acetyl]-methylamino]acetic acid
CID 82484267
2-[carboxymethyl-[(2,4-dichlorophenyl)methyl]amino]acetic acid
CID 55246702
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225359
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-methylacetamide
CID 112768933
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100589390
2-[methyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid
CID 43239816
6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 119219944
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561173

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid (CID 119172113) is 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid?
The InChIKey is KCBFHCNRKQYULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3S/c1-15(5-12(17)18)11(16)7-19-6-8-2-3-9(13)4-10(8)14/h2-4H,5-7H2,1H3,(H,17,18).
What are the key properties of 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid?
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid has a molecular weight of 322.21 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid is sourced from PubChem (CID 119172113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).