3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

C14H23N5O8S2 — CID 18248183

About 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18248183) has the molecular formula C14H23N5O8S2 and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18248183
• Molecular Formula: C14H23N5O8S2
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.10
• IUPAC Name: 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C14H23N5O8S2/c15-5(1-10(21)22)11(23)18-7(3-28)13(25)19-8(4-29)12(24)17-6(14(26)27)2-9(16)20/h5-8,28-29H,1-4,15H2,(H2,16,20)(H,17,24)(H,18,23)(H,19,25)(H,21,22)(H,26,27)
• InChIKey: UXPVGVNCNWVFFA-UHFFFAOYSA-N
• XLogP: -3.94
• TPSA: 231.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	-3.94
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 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (CID 18248183) is 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(N)CC(=O)O)C(=O)O.

What is the InChIKey of 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is UXPVGVNCNWVFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O8S2/c15-5(1-10(21)22)11(23)18-7(3-28)13(25)19-8(4-29)12(24)17-6(14(26)27)2-9(16)20/h5-8,28-29H,1-4,15H2,(H2,16,20)(H,17,24)(H,18,23)(H,19,25)(H,21,22)(H,26,27).

What are the key properties of 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 453.50 g/mol, XLogP of -3.94, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18248183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).