(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid

C12H21N3O5S — CID 145457438

About (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid (PubChem CID 145457438) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid
• PubChem CID: 145457438
• Molecular Formula: C12H21N3O5S
• Molecular Weight: 319.38 g/mol
• Exact Mass: 319.12
• IUPAC Name: (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1)C(=O)O
• InChI: InChI=1S/C12H21N3O5S/c1-6(16)9(12(19)20)15-11(18)8(5-21)14-10(17)7-3-2-4-13-7/h6-9,13,16,21H,2-5H2,1H3,(H,14,17)(H,15,18)(H,19,20)/t6-,7+,8+,9+/m1/s1
• InChIKey: XJROSHJRQTXWAE-XGEHTFHBSA-N
• XLogP: -1.90
• TPSA: 127.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	319.38
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid?

The IUPAC name of (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid (CID 145457438) is (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid.

What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid?

The canonical SMILES for (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1)C(=O)O.

What is the InChIKey of (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid?

The InChIKey is XJROSHJRQTXWAE-XGEHTFHBSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-6(16)9(12(19)20)15-11(18)8(5-21)14-10(17)7-3-2-4-13-7/h6-9,13,16,21H,2-5H2,1H3,(H,14,17)(H,15,18)(H,19,20)/t6-,7+,8+,9+/m1/s1.

What are the key properties of (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid?

(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid has a molecular weight of 319.38 g/mol, XLogP of -1.90, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 145457438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).