2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid

C15H22N2O3S — CID 103802836

IUPAC2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid
SMILESCSc1ccc(C)c(C(=O)N(CCN(C)C)CC(=O)O)c1
InChIInChI=1S/C15H22N2O3S/c1-11-5-6-12(21-4)9-13(11)15(20)17(10-14(18)19)8-7-16(2)3/h5-6,9H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyBBGDSPYPDMXIRY-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.81
Rot. Bonds7

About 2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid

2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid (PubChem CID 103802836) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid
PubChem CID103802836
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid
SMILESCSc1ccc(C)c(C(=O)N(CCN(C)C)CC(=O)O)c1
InChIInChI=1S/C15H22N2O3S/c1-11-5-6-12(21-4)9-13(11)15(20)17(10-14(18)19)8-7-16(2)3/h5-6,9H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyBBGDSPYPDMXIRY-UHFFFAOYSA-N
XLogP1.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802576
2-[2-(dimethylamino)ethyl-(2-methylsulfanylbenzoyl)amino]acetic acid
CID 107424030
2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid
CID 103802814
3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825144
ethyl 2-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetate
CID 55003235
2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107981567
3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid
CID 62827068
N-(3-aminopropyl)-N-benzyl-2-methyl-5-methylsulfanylbenzamide
CID 120648399
N-(2-aminoethyl)-2-methyl-5-methylsulfanyl-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884347
2-[2-(dimethylamino)ethyl-(2-hydroxy-5-methoxybenzoyl)amino]acetic acid
CID 107424156
2-[2-(dimethylamino)ethyl-(5-methylfuran-3-carbonyl)amino]acetic acid
CID 107424105
1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 120540240

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid (CID 103802836) is 2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid is CSc1ccc(C)c(C(=O)N(CCN(C)C)CC(=O)O)c1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid?
The InChIKey is BBGDSPYPDMXIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11-5-6-12(21-4)9-13(11)15(20)17(10-14(18)19)8-7-16(2)3/h5-6,9H,7-8,10H2,1-4H3,(H,18,19).
What are the key properties of 2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid?
2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid has a molecular weight of 310.42 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid is sourced from PubChem (CID 103802836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).