methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]phenyl]propanoate

C23H28N6O4 — CID 122532760

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]phenyl]propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]phenyl]propanoate (PubChem CID 122532760) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]phenyl]propanoate
• PubChem CID: 122532760
• Molecular Formula: C23H28N6O4
• Molecular Weight: 452.52 g/mol
• Exact Mass: 452.22
• IUPAC Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-n2cc(CNc3ccccn3)nn2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H28N6O4/c1-23(2,3)33-22(31)26-19(21(30)32-4)13-16-8-10-18(11-9-16)29-15-17(27-28-29)14-25-20-7-5-6-12-24-20/h5-12,15,19H,13-14H2,1-4H3,(H,24,25)(H,26,31)/t19-/m0/s1
• InChIKey: WZDAUNVJLZTOCE-IBGZPJMESA-N
• XLogP: 2.88
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.52
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]phenyl]propanoate (CID 122532760) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(-n2cc(CNc3ccccn3)nn2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]phenyl]propanoate?

The InChIKey is WZDAUNVJLZTOCE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N6O4/c1-23(2,3)33-22(31)26-19(21(30)32-4)13-16-8-10-18(11-9-16)29-15-17(27-28-29)14-25-20-7-5-6-12-24-20/h5-12,15,19H,13-14H2,1-4H3,(H,24,25)(H,26,31)/t19-/m0/s1.

What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]phenyl]propanoate?

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]phenyl]propanoate has a molecular weight of 452.52 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]phenyl]propanoate is sourced from PubChem (CID 122532760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).