2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

C16H24N4O11S — CID 18256544

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 18256544) has the molecular formula C16H24N4O11S and a molecular weight of 480.45 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
• PubChem CID: 18256544
• Molecular Formula: C16H24N4O11S
• Molecular Weight: 480.45 g/mol
• Exact Mass: 480.12
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
• SMILES: NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C16H24N4O11S/c17-6(5-32)13(27)18-7(1-2-10(21)22)14(28)19-8(3-11(23)24)15(29)20-9(16(30)31)4-12(25)26/h6-9,32H,1-5,17H2,(H,18,27)(H,19,28)(H,20,29)(H,21,22)(H,23,24)(H,25,26)(H,30,31)
• InChIKey: QANVLYASOCKNNX-UHFFFAOYSA-N
• XLogP: -3.40
• TPSA: 262.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.45
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 18256544) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?

The InChIKey is QANVLYASOCKNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O11S/c17-6(5-32)13(27)18-7(1-2-10(21)22)14(28)19-8(3-11(23)24)15(29)20-9(16(30)31)4-12(25)26/h6-9,32H,1-5,17H2,(H,18,27)(H,19,28)(H,20,29)(H,21,22)(H,23,24)(H,25,26)(H,30,31).

What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 480.45 g/mol, XLogP of -3.40, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18256544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).