3-amino-4-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

C17H30N6O8S — CID 18248322

About 3-amino-4-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18248322) has the molecular formula C17H30N6O8S and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-amino-4-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18248322
• Molecular Formula: C17H30N6O8S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.18
• IUPAC Name: 3-amino-4-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)C(CS)NC(=O)C(N)CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C17H30N6O8S/c18-4-2-1-3-9(15(28)22-10(17(30)31)6-12(20)24)21-16(29)11(7-32)23-14(27)8(19)5-13(25)26/h8-11,32H,1-7,18-19H2,(H2,20,24)(H,21,29)(H,22,28)(H,23,27)(H,25,26)(H,30,31)
• InChIKey: YFQFEKWWRRFPCE-UHFFFAOYSA-N
• XLogP: -3.74
• TPSA: 257.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	-3.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (CID 18248322) is 3-amino-4-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is NCCCCC(NC(=O)C(CS)NC(=O)C(N)CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 3-amino-4-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is YFQFEKWWRRFPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O8S/c18-4-2-1-3-9(15(28)22-10(17(30)31)6-12(20)24)21-16(29)11(7-32)23-14(27)8(19)5-13(25)26/h8-11,32H,1-7,18-19H2,(H2,20,24)(H,21,29)(H,22,28)(H,23,27)(H,25,26)(H,30,31).

What are the key properties of 3-amino-4-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 478.53 g/mol, XLogP of -3.74, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18248322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).