3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid

C13H21N5O8S — CID 18247447

About 3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18247447) has the molecular formula C13H21N5O8S and a molecular weight of 407.41 g/mol. Its IUPAC name is 3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18247447
• Molecular Formula: C13H21N5O8S
• Molecular Weight: 407.41 g/mol
• Exact Mass: 407.11
• IUPAC Name: 3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C13H21N5O8S/c14-5(1-10(21)22)11(23)18-6(2-8(15)19)12(24)16-3-9(20)17-7(4-27)13(25)26/h5-7,27H,1-4,14H2,(H2,15,19)(H,16,24)(H,17,20)(H,18,23)(H,21,22)(H,25,26)
• InChIKey: PMYRSEQZDPAFTI-UHFFFAOYSA-N
• XLogP: -4.24
• TPSA: 231.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.41
LogP ≤ 5	-4.24
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 3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18247447) is 3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(CS)C(=O)O.

What is the InChIKey of 3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is PMYRSEQZDPAFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O8S/c14-5(1-10(21)22)11(23)18-6(2-8(15)19)12(24)16-3-9(20)17-7(4-27)13(25)26/h5-7,27H,1-4,14H2,(H2,15,19)(H,16,24)(H,17,20)(H,18,23)(H,21,22)(H,25,26).

What are the key properties of 3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 407.41 g/mol, XLogP of -4.24, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18247447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).