(2-aminoacetyl) 4-amino-2-(2-aminoacetyl)-2-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxobutanoate

C15H25N5O8 — CID 123895936

About (2-aminoacetyl) 4-amino-2-(2-aminoacetyl)-2-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxobutanoate

(2-aminoacetyl) 4-amino-2-(2-aminoacetyl)-2-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxobutanoate (PubChem CID 123895936) has the molecular formula C15H25N5O8 and a molecular weight of 403.39 g/mol. Its IUPAC name is (2-aminoacetyl) 4-amino-2-(2-aminoacetyl)-2-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxobutanoate.

Molecular Properties

• Compound Name: (2-aminoacetyl) 4-amino-2-(2-aminoacetyl)-2-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxobutanoate
• PubChem CID: 123895936
• Molecular Formula: C15H25N5O8
• Molecular Weight: 403.39 g/mol
• Exact Mass: 403.17
• IUPAC Name: (2-aminoacetyl) 4-amino-2-(2-aminoacetyl)-2-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxobutanoate
• SMILES: CC(C)(C)OC(=O)N(C(=O)CN)C(C(=O)CN)(C(=O)CN)C(=O)OC(=O)CN
• InChI: InChI=1S/C15H25N5O8/c1-14(2,3)28-13(26)20(10(23)6-18)15(8(21)4-16,9(22)5-17)12(25)27-11(24)7-19/h4-7,16-19H2,1-3H3
• InChIKey: KKZJYGBLEKURRQ-UHFFFAOYSA-N
• XLogP: -3.47
• TPSA: 228.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.39
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl) 4-amino-2-(2-aminoacetyl)-2-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxobutanoate?

The IUPAC name of (2-aminoacetyl) 4-amino-2-(2-aminoacetyl)-2-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxobutanoate (CID 123895936) is (2-aminoacetyl) 4-amino-2-(2-aminoacetyl)-2-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxobutanoate.

What is the SMILES notation for (2-aminoacetyl) 4-amino-2-(2-aminoacetyl)-2-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxobutanoate?

The canonical SMILES for (2-aminoacetyl) 4-amino-2-(2-aminoacetyl)-2-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxobutanoate is CC(C)(C)OC(=O)N(C(=O)CN)C(C(=O)CN)(C(=O)CN)C(=O)OC(=O)CN.

What is the InChIKey of (2-aminoacetyl) 4-amino-2-(2-aminoacetyl)-2-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxobutanoate?

The InChIKey is KKZJYGBLEKURRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O8/c1-14(2,3)28-13(26)20(10(23)6-18)15(8(21)4-16,9(22)5-17)12(25)27-11(24)7-19/h4-7,16-19H2,1-3H3.

What are the key properties of (2-aminoacetyl) 4-amino-2-(2-aminoacetyl)-2-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxobutanoate?

(2-aminoacetyl) 4-amino-2-(2-aminoacetyl)-2-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxobutanoate has a molecular weight of 403.39 g/mol, XLogP of -3.47, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-aminoacetyl) 4-amino-2-(2-aminoacetyl)-2-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxobutanoate is sourced from PubChem (CID 123895936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).