(2S)-2-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid

C29H28F2N4O5 — CID 143264084

About (2S)-2-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid

(2S)-2-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid (PubChem CID 143264084) has the molecular formula C29H28F2N4O5 and a molecular weight of 550.56 g/mol. Its IUPAC name is (2S)-2-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
• PubChem CID: 143264084
• Molecular Formula: C29H28F2N4O5
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.20
• IUPAC Name: (2S)-2-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
• SMILES: CCNCc1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NCC(=O)c3c(F)cccc3F)C(=O)O)cc1)c(=O)n2C
• InChI: InChI=1S/C29H28F2N4O5/c1-3-32-15-18-9-12-24-20(13-18)27(37)35(29(40)34(24)2)19-10-7-17(8-11-19)14-23(28(38)39)33-16-25(36)26-21(30)5-4-6-22(26)31/h4-13,23,32-33H,3,14-16H2,1-2H3,(H,38,39)/t23-/m0/s1
• InChIKey: FLQCXOGHAAUKCF-QHCPKHFHSA-N
• XLogP: 2.55
• TPSA: 122.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid (CID 143264084) is (2S)-2-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid is CCNCc1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NCC(=O)c3c(F)cccc3F)C(=O)O)cc1)c(=O)n2C.

What is the InChIKey of (2S)-2-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?

The InChIKey is FLQCXOGHAAUKCF-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H28F2N4O5/c1-3-32-15-18-9-12-24-20(13-18)27(37)35(29(40)34(24)2)19-10-7-17(8-11-19)14-23(28(38)39)33-16-25(36)26-21(30)5-4-6-22(26)31/h4-13,23,32-33H,3,14-16H2,1-2H3,(H,38,39)/t23-/m0/s1.

What are the key properties of (2S)-2-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?

(2S)-2-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid has a molecular weight of 550.56 g/mol, XLogP of 2.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 143264084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).