3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid

C30H29N3O3S — CID 20776084

About 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20776084) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 20776084
• Molecular Formula: C30H29N3O3S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.19
• IUPAC Name: 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CN(c2nc(-c3ccccc3)cs2)C2CCCc3ccccc32)cc1
• InChI: InChI=1S/C30H29N3O3S/c34-28(35)17-18-31-29(36)24-15-13-21(14-16-24)19-33(27-12-6-10-22-7-4-5-11-25(22)27)30-32-26(20-37-30)23-8-2-1-3-9-23/h1-5,7-9,11,13-16,20,27H,6,10,12,17-19H2,(H,31,36)(H,34,35)
• InChIKey: MUYBXXYRFBPRRP-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid (CID 20776084) is 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2nc(-c3ccccc3)cs2)C2CCCc3ccccc32)cc1.

What is the InChIKey of 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is MUYBXXYRFBPRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3S/c34-28(35)17-18-31-29(36)24-15-13-21(14-16-24)19-33(27-12-6-10-22-7-4-5-11-25(22)27)30-32-26(20-37-30)23-8-2-1-3-9-23/h1-5,7-9,11,13-16,20,27H,6,10,12,17-19H2,(H,31,36)(H,34,35).

What are the key properties of 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 511.65 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20776084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).