2-amino-2-(hydroxymethyl)propane-1,3-diol;(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid

C13H23N3O7S — CID 44625960

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 44625960) has the molecular formula C13H23N3O7S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
• PubChem CID: 44625960
• Molecular Formula: C13H23N3O7S
• Molecular Weight: 365.41 g/mol
• Exact Mass: 365.13
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
• SMILES: NC(CO)(CO)CO.O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
• InChI: InChI=1S/C9H12N2O4S.C4H11NO3/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15;5-4(1-6,2-7)3-8/h5-6H,1-4H2,(H,10,12)(H,14,15);6-8H,1-3,5H2/t5-,6-;/m0./s1
• InChIKey: ZVJRMNWJRHYTIK-GEMLJDPKSA-N
• XLogP: -3.09
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.41
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid?

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid (CID 44625960) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid.

What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid?

The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid is NC(CO)(CO)CO.O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1.

What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid?

The InChIKey is ZVJRMNWJRHYTIK-GEMLJDPKSA-N. The full InChI is InChI=1S/C9H12N2O4S.C4H11NO3/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15;5-4(1-6,2-7)3-8/h5-6H,1-4H2,(H,10,12)(H,14,15);6-8H,1-3,5H2/t5-,6-;/m0./s1.

What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid?

2-amino-2-(hydroxymethyl)propane-1,3-diol;(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of -3.09, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 44625960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).