3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid

C28H31ClFN3O4 — CID 135263684

About 3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 135263684) has the molecular formula C28H31ClFN3O4 and a molecular weight of 528.02 g/mol. Its IUPAC name is 3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 135263684
• Molecular Formula: C28H31ClFN3O4
• Molecular Weight: 528.02 g/mol
• Exact Mass: 527.20
• IUPAC Name: 3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
• SMILES: C[C@H](COc1ccc(-c2ccc(CF)cc2Cl)cn1)C[C@H](C)Nc1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C28H31ClFN3O4/c1-18(13-19(2)33-23-7-4-21(5-8-23)28(36)31-12-11-27(34)35)17-37-26-10-6-22(16-32-26)24-9-3-20(15-30)14-25(24)29/h3-10,14,16,18-19,33H,11-13,15,17H2,1-2H3,(H,31,36)(H,34,35)/t18-,19-/m0/s1
• InChIKey: AIORMZCXPSXJBK-OALUTQOASA-N
• XLogP: 5.98
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.02
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid (CID 135263684) is 3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid is C[C@H](COc1ccc(-c2ccc(CF)cc2Cl)cn1)C[C@H](C)Nc1ccc(C(=O)NCCC(=O)O)cc1.

What is the InChIKey of 3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?

The InChIKey is AIORMZCXPSXJBK-OALUTQOASA-N. The full InChI is InChI=1S/C28H31ClFN3O4/c1-18(13-19(2)33-23-7-4-21(5-8-23)28(36)31-12-11-27(34)35)17-37-26-10-6-22(16-32-26)24-9-3-20(15-30)14-25(24)29/h3-10,14,16,18-19,33H,11-13,15,17H2,1-2H3,(H,31,36)(H,34,35)/t18-,19-/m0/s1.

What are the key properties of 3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?

3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 528.02 g/mol, XLogP of 5.98, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(2S,4S)-5-[[5-[2-chloro-4-(fluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 135263684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).