2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

C17H28N4O7S2 — CID 18312122

About 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (PubChem CID 18312122) has the molecular formula C17H28N4O7S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• PubChem CID: 18312122
• Molecular Formula: C17H28N4O7S2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.14
• IUPAC Name: 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• SMILES: CSCCC(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H28N4O7S2/c1-30-6-4-9(18)14(24)20-11(8-29)16(26)21-5-2-3-12(21)15(25)19-10(17(27)28)7-13(22)23/h9-12,29H,2-8,18H2,1H3,(H,19,25)(H,20,24)(H,22,23)(H,27,28)
• InChIKey: VMEPPNNDOGNPTF-UHFFFAOYSA-N
• XLogP: -1.48
• TPSA: 179.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	6
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-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (CID 18312122) is 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The canonical SMILES for 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is CSCCC(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The InChIKey is VMEPPNNDOGNPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O7S2/c1-30-6-4-9(18)14(24)20-11(8-29)16(26)21-5-2-3-12(21)15(25)19-10(17(27)28)7-13(22)23/h9-12,29H,2-8,18H2,1H3,(H,19,25)(H,20,24)(H,22,23)(H,27,28).

What are the key properties of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid has a molecular weight of 464.57 g/mol, XLogP of -1.48, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 18312122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).