1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate

C20H26N6O5 — CID 164908836

About 1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate

1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate (PubChem CID 164908836) has the molecular formula C20H26N6O5 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: 1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate
• PubChem CID: 164908836
• Molecular Formula: C20H26N6O5
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.20
• IUPAC Name: 1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate
• SMILES: CC(C)OC(=O)OC(C)Oc1ccccc1/N=N/c1ccc(NC(=O)[C@H](C)N)nc1N
• InChI: InChI=1S/C20H26N6O5/c1-11(2)29-20(28)31-13(4)30-16-8-6-5-7-14(16)25-26-15-9-10-17(23-18(15)22)24-19(27)12(3)21/h5-13H,21H2,1-4H3,(H3,22,23,24,27)/b26-25+/t12-,13?/m0/s1
• InChIKey: FNBVSTXYDUDIFS-IRNVQTPYSA-N
• XLogP: 3.65
• TPSA: 163.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate?

The IUPAC name of 1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate (CID 164908836) is 1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate.

What is the SMILES notation for 1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate?

The canonical SMILES for 1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate is CC(C)OC(=O)OC(C)Oc1ccccc1/N=N/c1ccc(NC(=O)[C@H](C)N)nc1N.

What is the InChIKey of 1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate?

The InChIKey is FNBVSTXYDUDIFS-IRNVQTPYSA-N. The full InChI is InChI=1S/C20H26N6O5/c1-11(2)29-20(28)31-13(4)30-16-8-6-5-7-14(16)25-26-15-9-10-17(23-18(15)22)24-19(27)12(3)21/h5-13H,21H2,1-4H3,(H3,22,23,24,27)/b26-25+/t12-,13?/m0/s1.

What are the key properties of 1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate?

1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate has a molecular weight of 430.47 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate is sourced from PubChem (CID 164908836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).