(4S)-3-[[[(4S)-4-carboxy-1,3-thiazolidin-3-yl]methyl-hydroxyphosphoryl]methyl]-1,3-thiazolidine-4-carboxylic acid

C10H17N2O6PS2 — CID 102201912

IUPAC(4S)-3-[[[(4S)-4-carboxy-1,3-thiazolidin-3-yl]methyl-hydroxyphosphoryl]methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CSCN1CP(=O)(O)CN1CSC[C@@H]1C(=O)O
InChIInChI=1S/C10H17N2O6PS2/c13-9(14)7-1-20-5-11(7)3-19(17,18)4-12-6-21-2-8(12)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m1/s1
InChIKeyDHMGUDCBIAHPPY-HTQZYQBOSA-N
MW356.36 g/mol
LogP0.09
Rot. Bonds6

About (4S)-3-[[[(4S)-4-carboxy-1,3-thiazolidin-3-yl]methyl-hydroxyphosphoryl]methyl]-1,3-thiazolidine-4-carboxylic acid

(4S)-3-[[[(4S)-4-carboxy-1,3-thiazolidin-3-yl]methyl-hydroxyphosphoryl]methyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 102201912) has the molecular formula C10H17N2O6PS2 and a molecular weight of 356.36 g/mol. Its IUPAC name is (4S)-3-[[[(4S)-4-carboxy-1,3-thiazolidin-3-yl]methyl-hydroxyphosphoryl]methyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[[[(4S)-4-carboxy-1,3-thiazolidin-3-yl]methyl-hydroxyphosphoryl]methyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID102201912
Molecular FormulaC10H17N2O6PS2
Molecular Weight356.36 g/mol
Exact Mass356.03
IUPAC Name(4S)-3-[[[(4S)-4-carboxy-1,3-thiazolidin-3-yl]methyl-hydroxyphosphoryl]methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CSCN1CP(=O)(O)CN1CSC[C@@H]1C(=O)O
InChIInChI=1S/C10H17N2O6PS2/c13-9(14)7-1-20-5-11(7)3-19(17,18)4-12-6-21-2-8(12)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m1/s1
InChIKeyDHMGUDCBIAHPPY-HTQZYQBOSA-N
XLogP0.09
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[[(4S)-4-carboxy-1,3-thiazolidin-3-yl]methyl-hydroxyphosphoryl]methyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[[[(4S)-4-carboxy-1,3-thiazolidin-3-yl]methyl-hydroxyphosphoryl]methyl]-1,3-thiazolidine-4-carboxylic acid (CID 102201912) is (4S)-3-[[[(4S)-4-carboxy-1,3-thiazolidin-3-yl]methyl-hydroxyphosphoryl]methyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[[[(4S)-4-carboxy-1,3-thiazolidin-3-yl]methyl-hydroxyphosphoryl]methyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[[[(4S)-4-carboxy-1,3-thiazolidin-3-yl]methyl-hydroxyphosphoryl]methyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@H]1CSCN1CP(=O)(O)CN1CSC[C@@H]1C(=O)O.
What is the InChIKey of (4S)-3-[[[(4S)-4-carboxy-1,3-thiazolidin-3-yl]methyl-hydroxyphosphoryl]methyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DHMGUDCBIAHPPY-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H17N2O6PS2/c13-9(14)7-1-20-5-11(7)3-19(17,18)4-12-6-21-2-8(12)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m1/s1.
What are the key properties of (4S)-3-[[[(4S)-4-carboxy-1,3-thiazolidin-3-yl]methyl-hydroxyphosphoryl]methyl]-1,3-thiazolidine-4-carboxylic acid?
(4S)-3-[[[(4S)-4-carboxy-1,3-thiazolidin-3-yl]methyl-hydroxyphosphoryl]methyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 356.36 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[[(4S)-4-carboxy-1,3-thiazolidin-3-yl]methyl-hydroxyphosphoryl]methyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 102201912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).