2-[carboxymethyl-[2-(carboxymethylsulfanyl)ethyl]amino]acetic acid

C8H13NO6S — CID 4060886

IUPAC2-[carboxymethyl-[2-(carboxymethylsulfanyl)ethyl]amino]acetic acid
SMILESO=C(O)CSCCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H13NO6S/c10-6(11)3-9(4-7(12)13)1-2-16-5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyFNNVUCHWZUCAKE-UHFFFAOYSA-N
MW251.26 g/mol
LogP-0.72
Rot. Bonds9

About 2-[carboxymethyl-[2-(carboxymethylsulfanyl)ethyl]amino]acetic acid

2-[carboxymethyl-[2-(carboxymethylsulfanyl)ethyl]amino]acetic acid (PubChem CID 4060886) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-(carboxymethylsulfanyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-(carboxymethylsulfanyl)ethyl]amino]acetic acid
PubChem CID4060886
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name2-[carboxymethyl-[2-(carboxymethylsulfanyl)ethyl]amino]acetic acid
SMILESO=C(O)CSCCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H13NO6S/c10-6(11)3-9(4-7(12)13)1-2-16-5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyFNNVUCHWZUCAKE-UHFFFAOYSA-N
XLogP-0.72
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-(carboxymethylsulfanyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-(carboxymethylsulfanyl)ethyl]amino]acetic acid (CID 4060886) is 2-[carboxymethyl-[2-(carboxymethylsulfanyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-(carboxymethylsulfanyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-(carboxymethylsulfanyl)ethyl]amino]acetic acid is O=C(O)CSCCN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-(carboxymethylsulfanyl)ethyl]amino]acetic acid?
The InChIKey is FNNVUCHWZUCAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6S/c10-6(11)3-9(4-7(12)13)1-2-16-5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-[carboxymethyl-[2-(carboxymethylsulfanyl)ethyl]amino]acetic acid?
2-[carboxymethyl-[2-(carboxymethylsulfanyl)ethyl]amino]acetic acid has a molecular weight of 251.26 g/mol, XLogP of -0.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-(carboxymethylsulfanyl)ethyl]amino]acetic acid is sourced from PubChem (CID 4060886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).