2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

C15H26N4O6S2 — CID 18256377

About 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 18256377) has the molecular formula C15H26N4O6S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18256377
• Molecular Formula: C15H26N4O6S2
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.13
• IUPAC Name: 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C1CCCN1C(=O)C(CS)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C15H26N4O6S2/c1-7(20)11(15(24)25)18-13(22)10-3-2-4-19(10)14(23)9(6-27)17-12(21)8(16)5-26/h7-11,20,26-27H,2-6,16H2,1H3,(H,17,21)(H,18,22)(H,24,25)
• InChIKey: HNVNIPALFMZAQM-UHFFFAOYSA-N
• XLogP: -2.40
• TPSA: 162.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	7
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-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (CID 18256377) is 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C1CCCN1C(=O)C(CS)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?

The InChIKey is HNVNIPALFMZAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O6S2/c1-7(20)11(15(24)25)18-13(22)10-3-2-4-19(10)14(23)9(6-27)17-12(21)8(16)5-26/h7-11,20,26-27H,2-6,16H2,1H3,(H,17,21)(H,18,22)(H,24,25).

What are the key properties of 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?

2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 422.53 g/mol, XLogP of -2.40, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18256377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).