methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(E)-1-(1,8-naphthyridin-2-yl)prop-1-en-2-yl]phenyl]propanoate

C26H29N3O4 — CID 59665390

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(E)-1-(1,8-naphthyridin-2-yl)prop-1-en-2-yl]phenyl]propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(E)-1-(1,8-naphthyridin-2-yl)prop-1-en-2-yl]phenyl]propanoate (PubChem CID 59665390) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(E)-1-(1,8-naphthyridin-2-yl)prop-1-en-2-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(E)-1-(1,8-naphthyridin-2-yl)prop-1-en-2-yl]phenyl]propanoate
• PubChem CID: 59665390
• Molecular Formula: C26H29N3O4
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.22
• IUPAC Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(E)-1-(1,8-naphthyridin-2-yl)prop-1-en-2-yl]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(/C(C)=C/c2ccc3cccnc3n2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H29N3O4/c1-17(15-21-13-12-20-7-6-14-27-23(20)28-21)19-10-8-18(9-11-19)16-22(24(30)32-5)29-25(31)33-26(2,3)4/h6-15,22H,16H2,1-5H3,(H,29,31)/b17-15+/t22-/m0/s1
• InChIKey: LIRNCBUGAPLZFI-DKXPKDADSA-N
• XLogP: 4.80
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(E)-1-(1,8-naphthyridin-2-yl)prop-1-en-2-yl]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(E)-1-(1,8-naphthyridin-2-yl)prop-1-en-2-yl]phenyl]propanoate (CID 59665390) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(E)-1-(1,8-naphthyridin-2-yl)prop-1-en-2-yl]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(E)-1-(1,8-naphthyridin-2-yl)prop-1-en-2-yl]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(E)-1-(1,8-naphthyridin-2-yl)prop-1-en-2-yl]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(/C(C)=C/c2ccc3cccnc3n2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(E)-1-(1,8-naphthyridin-2-yl)prop-1-en-2-yl]phenyl]propanoate?

The InChIKey is LIRNCBUGAPLZFI-DKXPKDADSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-17(15-21-13-12-20-7-6-14-27-23(20)28-21)19-10-8-18(9-11-19)16-22(24(30)32-5)29-25(31)33-26(2,3)4/h6-15,22H,16H2,1-5H3,(H,29,31)/b17-15+/t22-/m0/s1.

What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(E)-1-(1,8-naphthyridin-2-yl)prop-1-en-2-yl]phenyl]propanoate?

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(E)-1-(1,8-naphthyridin-2-yl)prop-1-en-2-yl]phenyl]propanoate has a molecular weight of 447.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(E)-1-(1,8-naphthyridin-2-yl)prop-1-en-2-yl]phenyl]propanoate is sourced from PubChem (CID 59665390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).