methyl (2S)-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H29N3O6 — CID 170588742

About methyl (2S)-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 170588742) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is methyl (2S)-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 170588742
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: methyl (2S)-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1cccc2c(-n3c(=O)n(C)c(=O)c4ccccc43)cccc12)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H29N3O6/c1-28(2,3)37-26(34)29-21(25(33)36-5)16-17-10-8-13-19-18(17)12-9-15-22(19)31-23-14-7-6-11-20(23)24(32)30(4)27(31)35/h6-15,21H,16H2,1-5H3,(H,29,34)/t21-/m0/s1
• InChIKey: MBYDUZYSOWNULE-NRFANRHFSA-N
• XLogP: 3.45
• TPSA: 108.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 170588742) is methyl (2S)-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1cccc2c(-n3c(=O)n(C)c(=O)c4ccccc43)cccc12)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is MBYDUZYSOWNULE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-28(2,3)37-26(34)29-21(25(33)36-5)16-17-10-8-13-19-18(17)12-9-15-22(19)31-23-14-7-6-11-20(23)24(32)30(4)27(31)35/h6-15,21H,16H2,1-5H3,(H,29,34)/t21-/m0/s1.

What are the key properties of methyl (2S)-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 503.56 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 170588742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).