2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid

C11H19NO6S — CID 140609674

IUPAC2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid
SMILESCC(SCCN(C(C)C(=O)O)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C11H19NO6S/c1-6(9(13)14)12(7(2)10(15)16)4-5-19-8(3)11(17)18/h6-8H,4-5H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyFXIZMVIDMBEGMV-UHFFFAOYSA-N
MW293.34 g/mol
LogP0.44
Rot. Bonds9

About 2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid

2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid (PubChem CID 140609674) has the molecular formula C11H19NO6S and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid
PubChem CID140609674
Molecular FormulaC11H19NO6S
Molecular Weight293.34 g/mol
Exact Mass293.09
IUPAC Name2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid
SMILESCC(SCCN(C(C)C(=O)O)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C11H19NO6S/c1-6(9(13)14)12(7(2)10(15)16)4-5-19-8(3)11(17)18/h6-8H,4-5H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyFXIZMVIDMBEGMV-UHFFFAOYSA-N
XLogP0.44
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 450194
Acetic acid, ((2-((carboxymethyl)thio)ethyl)imino)di-
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alpha-Methyl-4-thiomorpholineacetic acid
CID 43095060
2-[2-Butylsulfanylethyl(carboxymethyl)amino]acetic acid
CID 450196
2-[2-(3-Amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate
CID 44583004
N,N,N-Trimethylmethionine
CID 49866512
2-(Bis-carboxymethyl-amino)-4-methylsulfanyl-butyric acid
CID 23422377
N,N,N',N'-Tetramethyl-L-cystine Dihydrochloride
CID 40427331
N-ethyl-lanthionine
CID 129716717
Methylethylcysteine
CID 129716988
Diethylcysteine
CID 129846966

Frequently Asked Questions

What is the IUPAC name of 2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid?
The IUPAC name of 2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid (CID 140609674) is 2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid?
The canonical SMILES for 2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid is CC(SCCN(C(C)C(=O)O)C(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid?
The InChIKey is FXIZMVIDMBEGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6S/c1-6(9(13)14)12(7(2)10(15)16)4-5-19-8(3)11(17)18/h6-8H,4-5H2,1-3H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid?
2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid has a molecular weight of 293.34 g/mol, XLogP of 0.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 140609674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).