2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid

C9H15NO6S — CID 23422377

IUPAC2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H15NO6S/c1-17-3-2-6(9(15)16)10(4-7(11)12)5-8(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyZUNHQWCLGABDGI-UHFFFAOYSA-N
MW265.29 g/mol
LogP-0.34
Rot. Bonds9

About 2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid

2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 23422377) has the molecular formula C9H15NO6S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID23422377
Molecular FormulaC9H15NO6S
Molecular Weight265.29 g/mol
Exact Mass265.06
IUPAC Name2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H15NO6S/c1-17-3-2-6(9(15)16)10(4-7(11)12)5-8(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyZUNHQWCLGABDGI-UHFFFAOYSA-N
XLogP-0.34
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-Dimethyl-L-Methionine
CID 3246177
2-(Dimethylamino)-4-(methylsulfanyl)butanoic acid
CID 239834
(RS)-2-Amino-4-{2-[(carboxymethyl)(methyl)amino]ethylthio}-butanoic Acid
CID 44158177
2-Amino-4-[3-[carboxymethyl(methyl)amino]propylsulfanyl]butanoic acid
CID 44157852
2-[2-(3-Amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate
CID 44583004
2-[3-(3-Amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate
CID 44583005
N(2)-(1-Carboxyethyl)methionine
CID 127345
(2R)-2-(dimethylamino)-4-(methylsulfanyl)butanoic acid
CID 92172295
(2S)-2-(dimethylamino)-4-methanesulfinylbutanoic acid
CID 163337777
N,N,N-Trimethylmethionine
CID 49866512
(2S)-2-[(1-carboxyethyl)amino]-4-(methylsulfanyl)butanoic acid
CID 21120840
Carboxymethylmethionine
CID 53794321

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid (CID 23422377) is 2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(C(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZUNHQWCLGABDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6S/c1-17-3-2-6(9(15)16)10(4-7(11)12)5-8(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid?
2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 265.29 g/mol, XLogP of -0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 23422377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).