2-[carboxymethyl(sulfinato)amino]-1-hydroxy-1-oxoethane

C4H6NO6S- — CID 57115316

IUPAC2-[carboxymethyl(sulfinato)amino]-1-hydroxy-1-oxoethane
SMILESO=C(O)CN(CC(=O)O)S(=O)[O-]
InChIInChI=1S/C4H7NO6S/c6-3(7)1-5(12(10)11)2-4(8)9/h1-2H2,(H,6,7)(H,8,9)(H,10,11)/p-1
InChIKeyHYAVCQBOHIKUSG-UHFFFAOYSA-M
MW196.16 g/mol
LogP-1.75
Rot. Bonds5

About 2-[carboxymethyl(sulfinato)amino]-1-hydroxy-1-oxoethane

2-[carboxymethyl(sulfinato)amino]-1-hydroxy-1-oxoethane (PubChem CID 57115316) has the molecular formula C4H6NO6S- and a molecular weight of 196.16 g/mol. Its IUPAC name is 2-[carboxymethyl(sulfinato)amino]-1-hydroxy-1-oxoethane.

Molecular Properties

Compound Name2-[carboxymethyl(sulfinato)amino]-1-hydroxy-1-oxoethane
PubChem CID57115316
Molecular FormulaC4H6NO6S-
Molecular Weight196.16 g/mol
Exact Mass195.99
IUPAC Name2-[carboxymethyl(sulfinato)amino]-1-hydroxy-1-oxoethane
SMILESO=C(O)CN(CC(=O)O)S(=O)[O-]
InChIInChI=1S/C4H7NO6S/c6-3(7)1-5(12(10)11)2-4(8)9/h1-2H2,(H,6,7)(H,8,9)(H,10,11)/p-1
InChIKeyHYAVCQBOHIKUSG-UHFFFAOYSA-M
XLogP-1.75
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(sulfino)amino]acetic acid
CID 175553270
trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite
CID 162253415
1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene
CID 155007533
1-hydroxy-2-[2-hydroxyethyl(sulfinato)amino]ethane
CID 21327705
2-[bis(carboxymethyl)amino]acetic acid
CID 22440005
2-[carboxy(oxido)amino]acetic acid
CID 54708744
CID 160559897
CID 160559897
CID 23617736
CID 23617736
2-[bis(carboxymethyl)amino]acetic acid;cerium
CID 88686592
bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane
CID 87731380
sodium;butanedioic acid;hydride;hydrogen sulfite
CID 174306184
CID 149433419
CID 149433419

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(sulfinato)amino]-1-hydroxy-1-oxoethane?
The IUPAC name of 2-[carboxymethyl(sulfinato)amino]-1-hydroxy-1-oxoethane (CID 57115316) is 2-[carboxymethyl(sulfinato)amino]-1-hydroxy-1-oxoethane.
What is the SMILES notation for 2-[carboxymethyl(sulfinato)amino]-1-hydroxy-1-oxoethane?
The canonical SMILES for 2-[carboxymethyl(sulfinato)amino]-1-hydroxy-1-oxoethane is O=C(O)CN(CC(=O)O)S(=O)[O-].
What is the InChIKey of 2-[carboxymethyl(sulfinato)amino]-1-hydroxy-1-oxoethane?
The InChIKey is HYAVCQBOHIKUSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7NO6S/c6-3(7)1-5(12(10)11)2-4(8)9/h1-2H2,(H,6,7)(H,8,9)(H,10,11)/p-1.
What are the key properties of 2-[carboxymethyl(sulfinato)amino]-1-hydroxy-1-oxoethane?
2-[carboxymethyl(sulfinato)amino]-1-hydroxy-1-oxoethane has a molecular weight of 196.16 g/mol, XLogP of -1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(sulfinato)amino]-1-hydroxy-1-oxoethane is sourced from PubChem (CID 57115316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).