3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid

C29H34ClN3O4 — CID 146224063

About 3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146224063) has the molecular formula C29H34ClN3O4 and a molecular weight of 524.06 g/mol. Its IUPAC name is 3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 146224063
• Molecular Formula: C29H34ClN3O4
• Molecular Weight: 524.06 g/mol
• Exact Mass: 523.22
• IUPAC Name: 3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
• SMILES: CC(C)C(COc1ccc(-c2ccc(N(C)C)cc2Cl)cc1)Nc1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C29H34ClN3O4/c1-19(2)27(32-22-9-5-21(6-10-22)29(36)31-16-15-28(34)35)18-37-24-12-7-20(8-13-24)25-14-11-23(33(3)4)17-26(25)30/h5-14,17,19,27,32H,15-16,18H2,1-4H3,(H,31,36)(H,34,35)
• InChIKey: SVHUFOPFVVRMQL-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.06
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146224063) is 3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid is CC(C)C(COc1ccc(-c2ccc(N(C)C)cc2Cl)cc1)Nc1ccc(C(=O)NCCC(=O)O)cc1.

What is the InChIKey of 3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid?

The InChIKey is SVHUFOPFVVRMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4/c1-19(2)27(32-22-9-5-21(6-10-22)29(36)31-16-15-28(34)35)18-37-24-12-7-20(8-13-24)25-14-11-23(33(3)4)17-26(25)30/h5-14,17,19,27,32H,15-16,18H2,1-4H3,(H,31,36)(H,34,35).

What are the key properties of 3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid?

3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 524.06 g/mol, XLogP of 5.79, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146224063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).