benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

C21H32N6O7 — CID 11260162

About benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (PubChem CID 11260162) has the molecular formula C21H32N6O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
• PubChem CID: 11260162
• Molecular Formula: C21H32N6O7
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.23
• IUPAC Name: benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
• SMILES: C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C21H32N6O7/c1-14(18(29)33-13-15-9-6-5-7-10-15)24-17(28)16(25-20(30)34-21(2,3)4)11-8-12-23-19(22)26-27(31)32/h5-7,9-10,14,16H,8,11-13H2,1-4H3,(H,24,28)(H,25,30)(H3,22,23,26)/t14-,16-/m0/s1
• InChIKey: ULNZJFGJRXKQLR-HOCLYGCPSA-N
• XLogP: 1.00
• TPSA: 187.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (CID 11260162) is benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?

The InChIKey is ULNZJFGJRXKQLR-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H32N6O7/c1-14(18(29)33-13-15-9-6-5-7-10-15)24-17(28)16(25-20(30)34-21(2,3)4)11-8-12-23-19(22)26-27(31)32/h5-7,9-10,14,16H,8,11-13H2,1-4H3,(H,24,28)(H,25,30)(H3,22,23,26)/t14-,16-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?

benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate has a molecular weight of 480.52 g/mol, XLogP of 1.00, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is sourced from PubChem (CID 11260162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).