methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate

C22H29N3O6 — CID 69337009

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate (PubChem CID 69337009) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
• PubChem CID: 69337009
• Molecular Formula: C22H29N3O6
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.21
• IUPAC Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29N3O6/c1-13-17(18(26)25(6)21(29)24(13)5)15-10-8-14(9-11-15)12-16(19(27)30-7)23-20(28)31-22(2,3)4/h8-11,16H,12H2,1-7H3,(H,23,28)/t16-/m0/s1
• InChIKey: PQMOTJKJNXAOIE-INIZCTEOSA-N
• XLogP: 1.67
• TPSA: 108.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate (CID 69337009) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate?

The InChIKey is PQMOTJKJNXAOIE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-13-17(18(26)25(6)21(29)24(13)5)15-10-8-14(9-11-15)12-16(19(27)30-7)23-20(28)31-22(2,3)4/h8-11,16H,12H2,1-7H3,(H,23,28)/t16-/m0/s1.

What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate?

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate has a molecular weight of 431.49 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate is sourced from PubChem (CID 69337009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).