3-[2-carboxyethyl(sulfinato)amino]-1-hydroxy-1-oxopropane

C6H10NO6S- — CID 57247497

IUPAC3-[2-carboxyethyl(sulfinato)amino]-1-hydroxy-1-oxopropane
SMILESO=C(O)CCN(CCC(=O)O)S(=O)[O-]
InChIInChI=1S/C6H11NO6S/c8-5(9)1-3-7(14(12)13)4-2-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)/p-1
InChIKeySZMIDBZNANQYBR-UHFFFAOYSA-M
MW224.21 g/mol
LogP-0.97
Rot. Bonds7

About 3-[2-carboxyethyl(sulfinato)amino]-1-hydroxy-1-oxopropane

3-[2-carboxyethyl(sulfinato)amino]-1-hydroxy-1-oxopropane (PubChem CID 57247497) has the molecular formula C6H10NO6S- and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-[2-carboxyethyl(sulfinato)amino]-1-hydroxy-1-oxopropane.

Molecular Properties

Compound Name3-[2-carboxyethyl(sulfinato)amino]-1-hydroxy-1-oxopropane
PubChem CID57247497
Molecular FormulaC6H10NO6S-
Molecular Weight224.21 g/mol
Exact Mass224.02
IUPAC Name3-[2-carboxyethyl(sulfinato)amino]-1-hydroxy-1-oxopropane
SMILESO=C(O)CCN(CCC(=O)O)S(=O)[O-]
InChIInChI=1S/C6H11NO6S/c8-5(9)1-3-7(14(12)13)4-2-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)/p-1
InChIKeySZMIDBZNANQYBR-UHFFFAOYSA-M
XLogP-0.97
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(sulfinato)amino]-1-hydroxy-1-oxopropane?
The IUPAC name of 3-[2-carboxyethyl(sulfinato)amino]-1-hydroxy-1-oxopropane (CID 57247497) is 3-[2-carboxyethyl(sulfinato)amino]-1-hydroxy-1-oxopropane.
What is the SMILES notation for 3-[2-carboxyethyl(sulfinato)amino]-1-hydroxy-1-oxopropane?
The canonical SMILES for 3-[2-carboxyethyl(sulfinato)amino]-1-hydroxy-1-oxopropane is O=C(O)CCN(CCC(=O)O)S(=O)[O-].
What is the InChIKey of 3-[2-carboxyethyl(sulfinato)amino]-1-hydroxy-1-oxopropane?
The InChIKey is SZMIDBZNANQYBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11NO6S/c8-5(9)1-3-7(14(12)13)4-2-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)/p-1.
What are the key properties of 3-[2-carboxyethyl(sulfinato)amino]-1-hydroxy-1-oxopropane?
3-[2-carboxyethyl(sulfinato)amino]-1-hydroxy-1-oxopropane has a molecular weight of 224.21 g/mol, XLogP of -0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl(sulfinato)amino]-1-hydroxy-1-oxopropane is sourced from PubChem (CID 57247497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).