(2R)-2-[1-[(2R)-2-[2-(3-aminobutoxy)-2-methylpropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid

C29H37FN6O7S — CID 139377523

About (2R)-2-[1-[(2R)-2-[2-(3-aminobutoxy)-2-methylpropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid

(2R)-2-[1-[(2R)-2-[2-(3-aminobutoxy)-2-methylpropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 139377523) has the molecular formula C29H37FN6O7S and a molecular weight of 632.72 g/mol. Its IUPAC name is (2R)-2-[1-[(2R)-2-[2-(3-aminobutoxy)-2-methylpropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[1-[(2R)-2-[2-(3-aminobutoxy)-2-methylpropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid
• PubChem CID: 139377523
• Molecular Formula: C29H37FN6O7S
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.24
• IUPAC Name: (2R)-2-[1-[(2R)-2-[2-(3-aminobutoxy)-2-methylpropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H](C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OCC(C)(C)OCCC(C)N
• InChI: InChI=1S/C29H37FN6O7S/c1-16(31)9-12-43-29(4,5)15-42-22(20-13-19(30)7-8-21(20)41-6)14-34-26-23(17(2)25(44-26)36-32-10-11-33-36)24(37)35(28(34)40)18(3)27(38)39/h7-8,10-11,13,16,18,22H,9,12,14-15,31H2,1-6H3,(H,38,39)/t16?,18-,22+/m1/s1
• InChIKey: ZPLCBTXVCYRXKF-KLKIPRAKSA-N
• XLogP: 3.20
• TPSA: 165.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[(2R)-2-[2-(3-aminobutoxy)-2-methylpropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The IUPAC name of (2R)-2-[1-[(2R)-2-[2-(3-aminobutoxy)-2-methylpropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 139377523) is (2R)-2-[1-[(2R)-2-[2-(3-aminobutoxy)-2-methylpropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid.

What is the SMILES notation for (2R)-2-[1-[(2R)-2-[2-(3-aminobutoxy)-2-methylpropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The canonical SMILES for (2R)-2-[1-[(2R)-2-[2-(3-aminobutoxy)-2-methylpropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid is COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H](C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OCC(C)(C)OCCC(C)N.

What is the InChIKey of (2R)-2-[1-[(2R)-2-[2-(3-aminobutoxy)-2-methylpropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The InChIKey is ZPLCBTXVCYRXKF-KLKIPRAKSA-N. The full InChI is InChI=1S/C29H37FN6O7S/c1-16(31)9-12-43-29(4,5)15-42-22(20-13-19(30)7-8-21(20)41-6)14-34-26-23(17(2)25(44-26)36-32-10-11-33-36)24(37)35(28(34)40)18(3)27(38)39/h7-8,10-11,13,16,18,22H,9,12,14-15,31H2,1-6H3,(H,38,39)/t16?,18-,22+/m1/s1.

What are the key properties of (2R)-2-[1-[(2R)-2-[2-(3-aminobutoxy)-2-methylpropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

(2R)-2-[1-[(2R)-2-[2-(3-aminobutoxy)-2-methylpropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 632.72 g/mol, XLogP of 3.20, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1-[(2R)-2-[2-(3-aminobutoxy)-2-methylpropoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 139377523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).