2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid

C10H11NO4S — CID 23422801

IUPAC2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccccc1S
InChIInChI=1S/C10H11NO4S/c12-9(13)5-11(6-10(14)15)7-3-1-2-4-8(7)16/h1-4,16H,5-6H2,(H,12,13)(H,14,15)
InChIKeyFEWXUHPGGBLFMD-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.95
Rot. Bonds5

About 2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid

2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid (PubChem CID 23422801) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid
PubChem CID23422801
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccccc1S
InChIInChI=1S/C10H11NO4S/c12-9(13)5-11(6-10(14)15)7-3-1-2-4-8(7)16/h1-4,16H,5-6H2,(H,12,13)(H,14,15)
InChIKeyFEWXUHPGGBLFMD-UHFFFAOYSA-N
XLogP0.95
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid;ethane
CID 90830010
CID 131879696
CID 131879696
2-[2-hydroxy-N-(2-methylpropyl)anilino]acetic acid
CID 138423714
2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid
CID 58135098
2-[N-(2-aminoethyl)-2-(trifluoromethyl)anilino]acetic acid
CID 117013526
6-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]-3-[2-[bis(carboxymethyl)amino]phenyl]hexanoic acid
CID 59939825
2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid
CID 63118776
2-(2-methyl-N-propylanilino)acetic acid
CID 83559835
2-(N-sulfanylanilino)acetic acid
CID 87905389
2-[2-[bis(2-fluoro-2-oxoethyl)amino]-N-(2-fluoro-2-oxoethyl)anilino]acetyl fluoride
CID 156579956
2-[bis(prop-2-enyl)amino]benzenethiol
CID 67687576
2-[2-amino-N-(2-fluoroethyl)anilino]acetic acid
CID 80696045

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid (CID 23422801) is 2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid is O=C(O)CN(CC(=O)O)c1ccccc1S.
What is the InChIKey of 2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid?
The InChIKey is FEWXUHPGGBLFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c12-9(13)5-11(6-10(14)15)7-3-1-2-4-8(7)16/h1-4,16H,5-6H2,(H,12,13)(H,14,15).
What are the key properties of 2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid?
2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid has a molecular weight of 241.27 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid is sourced from PubChem (CID 23422801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).