(2S)-2-[(4-carbamoyl-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid

C31H29F2N3O7 — CID 146566826

About (2S)-2-[(4-carbamoyl-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid

(2S)-2-[(4-carbamoyl-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid (PubChem CID 146566826) has the molecular formula C31H29F2N3O7 and a molecular weight of 593.58 g/mol. Its IUPAC name is (2S)-2-[(4-carbamoyl-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-carbamoyl-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid
• PubChem CID: 146566826
• Molecular Formula: C31H29F2N3O7
• Molecular Weight: 593.58 g/mol
• Exact Mass: 593.20
• IUPAC Name: (2S)-2-[(4-carbamoyl-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid
• SMILES: CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(N)=O)cc3F)C(=O)O)c3cccnc23)c(OC)c1
• InChI: InChI=1S/C31H29F2N3O7/c1-4-43-15-16-10-24(41-2)26(25(11-16)42-3)20-8-7-17(19-6-5-9-35-28(19)20)14-23(31(39)40)36-30(38)27-21(32)12-18(29(34)37)13-22(27)33/h5-13,23H,4,14-15H2,1-3H3,(H2,34,37)(H,36,38)(H,39,40)/t23-/m0/s1
• InChIKey: LJPXGTKJAXKVDJ-QHCPKHFHSA-N
• XLogP: 4.26
• TPSA: 150.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-carbamoyl-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?

The IUPAC name of (2S)-2-[(4-carbamoyl-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid (CID 146566826) is (2S)-2-[(4-carbamoyl-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(4-carbamoyl-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(4-carbamoyl-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(N)=O)cc3F)C(=O)O)c3cccnc23)c(OC)c1.

What is the InChIKey of (2S)-2-[(4-carbamoyl-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?

The InChIKey is LJPXGTKJAXKVDJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H29F2N3O7/c1-4-43-15-16-10-24(41-2)26(25(11-16)42-3)20-8-7-17(19-6-5-9-35-28(19)20)14-23(31(39)40)36-30(38)27-21(32)12-18(29(34)37)13-22(27)33/h5-13,23H,4,14-15H2,1-3H3,(H2,34,37)(H,36,38)(H,39,40)/t23-/m0/s1.

What are the key properties of (2S)-2-[(4-carbamoyl-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?

(2S)-2-[(4-carbamoyl-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid has a molecular weight of 593.58 g/mol, XLogP of 4.26, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-carbamoyl-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).