2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid

C11H18N4O7S — CID 18257422

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid (PubChem CID 18257422) has the molecular formula C11H18N4O7S and a molecular weight of 350.35 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid
• PubChem CID: 18257422
• Molecular Formula: C11H18N4O7S
• Molecular Weight: 350.35 g/mol
• Exact Mass: 350.09
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid
• SMILES: NC(CS)C(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C11H18N4O7S/c12-5(4-23)10(20)14-2-7(16)13-3-8(17)15-6(11(21)22)1-9(18)19/h5-6,23H,1-4,12H2,(H,13,16)(H,14,20)(H,15,17)(H,18,19)(H,21,22)
• InChIKey: IYPNNIIZXQALSP-UHFFFAOYSA-N
• XLogP: -3.48
• TPSA: 187.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.35
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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]acetyl]amino]acetyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid (CID 18257422) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid is NC(CS)C(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)O.

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

The InChIKey is IYPNNIIZXQALSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O7S/c12-5(4-23)10(20)14-2-7(16)13-3-8(17)15-6(11(21)22)1-9(18)19/h5-6,23H,1-4,12H2,(H,13,16)(H,14,20)(H,15,17)(H,18,19)(H,21,22).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 350.35 g/mol, XLogP of -3.48, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 18257422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).