(2S)-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C25H30N4O6 — CID 69202266

About (2S)-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 69202266) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is (2S)-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 69202266
• Molecular Formula: C25H30N4O6
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.22
• IUPAC Name: (2S)-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CN(C)c1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1)c(=O)n2C
• InChI: InChI=1S/C25H30N4O6/c1-25(2,3)35-23(33)26-19(22(31)32)13-15-7-9-16(10-8-15)29-21(30)18-14-17(27(4)5)11-12-20(18)28(6)24(29)34/h7-12,14,19H,13H2,1-6H3,(H,26,33)(H,31,32)/t19-/m0/s1
• InChIKey: OPLFVJMZMDLFGE-IBGZPJMESA-N
• XLogP: 2.28
• TPSA: 122.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 69202266) is (2S)-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CN(C)c1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1)c(=O)n2C.

What is the InChIKey of (2S)-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is OPLFVJMZMDLFGE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30N4O6/c1-25(2,3)35-23(33)26-19(22(31)32)13-15-7-9-16(10-8-15)29-21(30)18-14-17(27(4)5)11-12-20(18)28(6)24(29)34/h7-12,14,19H,13H2,1-6H3,(H,26,33)(H,31,32)/t19-/m0/s1.

What are the key properties of (2S)-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 482.54 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 69202266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).