(2R)-3-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)propanoic acid

C11H16N2O5S — CID 174472135

IUPAC(2R)-3-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)N1CC(O)NS1(O)O
InChIInChI=1S/C11H16N2O5S/c14-10-7-13(19(17,18)12-10)9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9-10,12,14,17-18H,6-7H2,(H,15,16)/t9-,10?/m1/s1
InChIKeyCWPAPSGBPNMRNW-YHMJZVADSA-N
MW288.32 g/mol
LogP0.49
Rot. Bonds4

About (2R)-3-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)propanoic acid

(2R)-3-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)propanoic acid (PubChem CID 174472135) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is (2R)-3-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-3-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)propanoic acid
PubChem CID174472135
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name(2R)-3-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)N1CC(O)NS1(O)O
InChIInChI=1S/C11H16N2O5S/c14-10-7-13(19(17,18)12-10)9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9-10,12,14,17-18H,6-7H2,(H,15,16)/t9-,10?/m1/s1
InChIKeyCWPAPSGBPNMRNW-YHMJZVADSA-N
XLogP0.49
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)propanoic acid?
The IUPAC name of (2R)-3-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)propanoic acid (CID 174472135) is (2R)-3-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)propanoic acid.
What is the SMILES notation for (2R)-3-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)propanoic acid?
The canonical SMILES for (2R)-3-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)propanoic acid is O=C(O)[C@@H](Cc1ccccc1)N1CC(O)NS1(O)O.
What is the InChIKey of (2R)-3-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)propanoic acid?
The InChIKey is CWPAPSGBPNMRNW-YHMJZVADSA-N. The full InChI is InChI=1S/C11H16N2O5S/c14-10-7-13(19(17,18)12-10)9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9-10,12,14,17-18H,6-7H2,(H,15,16)/t9-,10?/m1/s1.
What are the key properties of (2R)-3-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)propanoic acid?
(2R)-3-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)propanoic acid has a molecular weight of 288.32 g/mol, XLogP of 0.49, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)propanoic acid is sourced from PubChem (CID 174472135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).