2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C14H25N5O6S — CID 175590297

About 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid

2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 175590297) has the molecular formula C14H25N5O6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
• PubChem CID: 175590297
• Molecular Formula: C14H25N5O6S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.15
• IUPAC Name: 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
• SMILES: NC(CS)C(=O)O.NC(Cc1cnc[nH]1)C(=O)O.O=C(O)[C@@H]1CCCN1
• InChI: InChI=1S/C6H9N3O2.C5H9NO2.C3H7NO2S/c7-5(6(10)11)1-4-2-8-3-9-4;7-5(8)4-2-1-3-6-4;4-2(1-7)3(5)6/h2-3,5H,1,7H2,(H,8,9)(H,10,11);4,6H,1-3H2,(H,7,8);2,7H,1,4H2,(H,5,6)/t;4-;/m.0./s1
• InChIKey: WMQRJRNWKDXKDO-INZIHYEWSA-N
• XLogP: -1.48
• TPSA: 204.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 175590297) is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid is NC(CS)C(=O)O.NC(Cc1cnc[nH]1)C(=O)O.O=C(O)[C@@H]1CCCN1.

What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The InChIKey is WMQRJRNWKDXKDO-INZIHYEWSA-N. The full InChI is InChI=1S/C6H9N3O2.C5H9NO2.C3H7NO2S/c7-5(6(10)11)1-4-2-8-3-9-4;7-5(8)4-2-1-3-6-4;4-2(1-7)3(5)6/h2-3,5H,1,7H2,(H,8,9)(H,10,11);4,6H,1-3H2,(H,7,8);2,7H,1,4H2,(H,5,6)/t;4-;/m.0./s1.

What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of -1.48, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175590297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).