3-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methoxy-4-oxobutanoic acid

C22H40N4O8 — CID 155436601

About 3-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methoxy-4-oxobutanoic acid

3-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 155436601) has the molecular formula C22H40N4O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is 3-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methoxy-4-oxobutanoic acid
• PubChem CID: 155436601
• Molecular Formula: C22H40N4O8
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.28
• IUPAC Name: 3-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methoxy-4-oxobutanoic acid
• SMILES: COC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H40N4O8/c1-13(2)11-15(19(30)25-16(12-17(27)28)20(31)33-6)24-18(29)14(9-7-8-10-23)26-21(32)34-22(3,4)5/h13-16H,7-12,23H2,1-6H3,(H,24,29)(H,25,30)(H,26,32)(H,27,28)
• InChIKey: BCSAQAKBJXUTNP-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 186.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methoxy-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methoxy-4-oxobutanoic acid (CID 155436601) is 3-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methoxy-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methoxy-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)OC(C)(C)C.

What is the InChIKey of 3-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methoxy-4-oxobutanoic acid?

The InChIKey is BCSAQAKBJXUTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O8/c1-13(2)11-15(19(30)25-16(12-17(27)28)20(31)33-6)24-18(29)14(9-7-8-10-23)26-21(32)34-22(3,4)5/h13-16H,7-12,23H2,1-6H3,(H,24,29)(H,25,30)(H,26,32)(H,27,28).

What are the key properties of 3-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methoxy-4-oxobutanoic acid?

3-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 488.58 g/mol, XLogP of 0.67, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 155436601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).