1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

C17H28N4O8S — CID 18260984

About 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18260984) has the molecular formula C17H28N4O8S and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18260984
• Molecular Formula: C17H28N4O8S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.16
• IUPAC Name: 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(O)C(NC(=O)C(N)CS)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C17H28N4O8S/c1-8(22)13(20-14(25)9(18)7-30)15(26)19-10(4-5-12(23)24)16(27)21-6-2-3-11(21)17(28)29/h8-11,13,22,30H,2-7,18H2,1H3,(H,19,26)(H,20,25)(H,23,24)(H,28,29)
• InChIKey: QJNCUULIEUVIDV-UHFFFAOYSA-N
• XLogP: -2.47
• TPSA: 199.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	-2.47
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 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (CID 18260984) is 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is CC(O)C(NC(=O)C(N)CS)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QJNCUULIEUVIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O8S/c1-8(22)13(20-14(25)9(18)7-30)15(26)19-10(4-5-12(23)24)16(27)21-6-2-3-11(21)17(28)29/h8-11,13,22,30H,2-7,18H2,1H3,(H,19,26)(H,20,25)(H,23,24)(H,28,29).

What are the key properties of 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 448.50 g/mol, XLogP of -2.47, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18260984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).