(2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(3-fluoro-2-methylanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate

C50H67ClF2N6O4 — CID 160996536

About (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(3-fluoro-2-methylanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate

(2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(3-fluoro-2-methylanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate (PubChem CID 160996536) has the molecular formula C50H67ClF2N6O4 and a molecular weight of 889.57 g/mol. Its IUPAC name is (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(3-fluoro-2-methylanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate.

Molecular Properties

• Compound Name: (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(3-fluoro-2-methylanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate
• PubChem CID: 160996536
• Molecular Formula: C50H67ClF2N6O4
• Molecular Weight: 889.57 g/mol
• Exact Mass: 888.49
• IUPAC Name: (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(3-fluoro-2-methylanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate
• SMILES: CN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Nc1cccc(F)c1Cl)C(=O)O.COC(=O)[C@H](CCN(C)CCCCc1ccc2c(n1)CCCC2)Nc1cccc(F)c1C
• InChI: InChI=1S/C26H36FN3O2.C24H31ClFN3O2/c1-19-22(27)11-8-13-23(19)29-25(26(31)32-3)16-18-30(2)17-7-6-10-21-15-14-20-9-4-5-12-24(20)28-21;1-29(15-5-4-8-18-13-12-17-7-2-3-10-20(17)27-18)16-14-22(24(30)31)28-21-11-6-9-19(26)23(21)25/h8,11,13-15,25,29H,4-7,9-10,12,16-18H2,1-3H3;6,9,11-13,22,28H,2-5,7-8,10,14-16H2,1H3,(H,30,31)/t25-;22-/m00/s1
• InChIKey: TVHZPKZFBGDIFX-JGZJHSASSA-N
• XLogP: 9.67
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.57
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(3-fluoro-2-methylanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate?

The IUPAC name of (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(3-fluoro-2-methylanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate (CID 160996536) is (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(3-fluoro-2-methylanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate.

What is the SMILES notation for (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(3-fluoro-2-methylanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate?

The canonical SMILES for (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(3-fluoro-2-methylanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate is CN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Nc1cccc(F)c1Cl)C(=O)O.COC(=O)[C@H](CCN(C)CCCCc1ccc2c(n1)CCCC2)Nc1cccc(F)c1C.

What is the InChIKey of (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(3-fluoro-2-methylanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate?

The InChIKey is TVHZPKZFBGDIFX-JGZJHSASSA-N. The full InChI is InChI=1S/C26H36FN3O2.C24H31ClFN3O2/c1-19-22(27)11-8-13-23(19)29-25(26(31)32-3)16-18-30(2)17-7-6-10-21-15-14-20-9-4-5-12-24(20)28-21;1-29(15-5-4-8-18-13-12-17-7-2-3-10-20(17)27-18)16-14-22(24(30)31)28-21-11-6-9-19(26)23(21)25/h8,11,13-15,25,29H,4-7,9-10,12,16-18H2,1-3H3;6,9,11-13,22,28H,2-5,7-8,10,14-16H2,1H3,(H,30,31)/t25-;22-/m00/s1.

What are the key properties of (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(3-fluoro-2-methylanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate?

(2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(3-fluoro-2-methylanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate has a molecular weight of 889.57 g/mol, XLogP of 9.67, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(3-fluoro-2-methylanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate is sourced from PubChem (CID 160996536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).