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

C14H22N4O9S — CID 18486817

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

2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 18486817) has the molecular formula C14H22N4O9S and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• PubChem CID: 18486817
• Molecular Formula: C14H22N4O9S
• Molecular Weight: 422.42 g/mol
• Exact Mass: 422.11
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• SMILES: NCC(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C14H22N4O9S/c15-4-9(19)16-6(1-2-10(20)21)12(24)18-8(5-28)13(25)17-7(14(26)27)3-11(22)23/h6-8,28H,1-5,15H2,(H,16,19)(H,17,25)(H,18,24)(H,20,21)(H,22,23)(H,26,27)
• InChIKey: YDYYJJVTMDGTTC-UHFFFAOYSA-N
• XLogP: -3.25
• TPSA: 225.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.42
LogP ≤ 5	-3.25
H-Bond Donors ≤ 5	8
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-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (CID 18486817) is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is YDYYJJVTMDGTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O9S/c15-4-9(19)16-6(1-2-10(20)21)12(24)18-8(5-28)13(25)17-7(14(26)27)3-11(22)23/h6-8,28H,1-5,15H2,(H,16,19)(H,17,25)(H,18,24)(H,20,21)(H,22,23)(H,26,27).

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

2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 422.42 g/mol, XLogP of -3.25, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18486817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).