2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid

C12H14ClNO3S — CID 120684484

IUPAC2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid
SMILESCCSc1cc(Cl)ccc1C(=O)N(C)CC(=O)O
InChIInChI=1S/C12H14ClNO3S/c1-3-18-10-6-8(13)4-5-9(10)12(17)14(2)7-11(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeySCZZVFWPOKPQLK-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.61
Rot. Bonds5

About 2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid

2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid (PubChem CID 120684484) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid
PubChem CID120684484
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid
SMILESCCSc1cc(Cl)ccc1C(=O)N(C)CC(=O)O
InChIInChI=1S/C12H14ClNO3S/c1-3-18-10-6-8(13)4-5-9(10)12(17)14(2)7-11(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeySCZZVFWPOKPQLK-UHFFFAOYSA-N
XLogP2.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid
CID 120687386
4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid
CID 120684450
2-[2-(3-chlorophenyl)propanoyl-methylamino]acetic acid
CID 119346309
2-amino-4-chloro-N-methyl-N-(2-methylbutyl)benzamide
CID 43295321
2-amino-4-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61115646
2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid
CID 80502955
2-butylsulfanyl-4-chlorobenzoic acid
CID 63083046
2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid
CID 119346472
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62983892
2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid
CID 43239805
2-amino-4-chloro-N-(2-hydroxypropyl)-N-methylbenzamide
CID 62334921
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid
CID 119172113

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid?
The IUPAC name of 2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid (CID 120684484) is 2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid is CCSc1cc(Cl)ccc1C(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid?
The InChIKey is SCZZVFWPOKPQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-3-18-10-6-8(13)4-5-9(10)12(17)14(2)7-11(15)16/h4-6H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid?
2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid has a molecular weight of 287.77 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid is sourced from PubChem (CID 120684484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).