(2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[(3-pyridin-3-ylphenyl)methoxy]phenyl]methoxy]phenyl]propanoic acid

C29H26Cl2N2O5 — CID 171481954

About (2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[(3-pyridin-3-ylphenyl)methoxy]phenyl]methoxy]phenyl]propanoic acid

(2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[(3-pyridin-3-ylphenyl)methoxy]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 171481954) has the molecular formula C29H26Cl2N2O5 and a molecular weight of 553.44 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[(3-pyridin-3-ylphenyl)methoxy]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[(3-pyridin-3-ylphenyl)methoxy]phenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 171481954
• Molecular Formula: C29H26Cl2N2O5
• Molecular Weight: 553.44 g/mol
• Exact Mass: 552.12
• IUPAC Name: (2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[(3-pyridin-3-ylphenyl)methoxy]phenyl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(OCc2cccc(-c3cccnc3)c2)c(COc2c(Cl)cc(C[C@H](N)C(=O)O)cc2Cl)c1
• InChI: InChI=1S/C29H26Cl2N2O5/c1-36-23-7-8-27(37-16-18-4-2-5-20(10-18)21-6-3-9-33-15-21)22(14-23)17-38-28-24(30)11-19(12-25(28)31)13-26(32)29(34)35/h2-12,14-15,26H,13,16-17,32H2,1H3,(H,34,35)/t26-/m0/s1
• InChIKey: NGERKMRBTBEAMU-SANMLTNESA-N
• XLogP: 6.18
• TPSA: 103.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.44
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[(3-pyridin-3-ylphenyl)methoxy]phenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[(3-pyridin-3-ylphenyl)methoxy]phenyl]methoxy]phenyl]propanoic acid (CID 171481954) is (2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[(3-pyridin-3-ylphenyl)methoxy]phenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[(3-pyridin-3-ylphenyl)methoxy]phenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[(3-pyridin-3-ylphenyl)methoxy]phenyl]methoxy]phenyl]propanoic acid is COc1ccc(OCc2cccc(-c3cccnc3)c2)c(COc2c(Cl)cc(C[C@H](N)C(=O)O)cc2Cl)c1.

What is the InChIKey of (2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[(3-pyridin-3-ylphenyl)methoxy]phenyl]methoxy]phenyl]propanoic acid?

The InChIKey is NGERKMRBTBEAMU-SANMLTNESA-N. The full InChI is InChI=1S/C29H26Cl2N2O5/c1-36-23-7-8-27(37-16-18-4-2-5-20(10-18)21-6-3-9-33-15-21)22(14-23)17-38-28-24(30)11-19(12-25(28)31)13-26(32)29(34)35/h2-12,14-15,26H,13,16-17,32H2,1H3,(H,34,35)/t26-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[(3-pyridin-3-ylphenyl)methoxy]phenyl]methoxy]phenyl]propanoic acid?

(2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[(3-pyridin-3-ylphenyl)methoxy]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 553.44 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[(3-pyridin-3-ylphenyl)methoxy]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 171481954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).