2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[hydroxy-[(3-methyl-1,2-oxazol-5-yl)amino]methyl]amino]phenyl]butanoic acid

C25H38N4O4 — CID 130331049

About 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[hydroxy-[(3-methyl-1,2-oxazol-5-yl)amino]methyl]amino]phenyl]butanoic acid

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[hydroxy-[(3-methyl-1,2-oxazol-5-yl)amino]methyl]amino]phenyl]butanoic acid (PubChem CID 130331049) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[hydroxy-[(3-methyl-1,2-oxazol-5-yl)amino]methyl]amino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[hydroxy-[(3-methyl-1,2-oxazol-5-yl)amino]methyl]amino]phenyl]butanoic acid
• PubChem CID: 130331049
• Molecular Formula: C25H38N4O4
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.29
• IUPAC Name: 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[hydroxy-[(3-methyl-1,2-oxazol-5-yl)amino]methyl]amino]phenyl]butanoic acid
• SMILES: CCC(C(=O)O)c1ccc(N(CC(C)C)C2CCCCC2)c(NC(O)Nc2cc(C)no2)c1
• InChI: InChI=1S/C25H38N4O4/c1-5-20(24(30)31)18-11-12-22(29(15-16(2)3)19-9-7-6-8-10-19)21(14-18)26-25(32)27-23-13-17(4)28-33-23/h11-14,16,19-20,25-27,32H,5-10,15H2,1-4H3,(H,30,31)
• InChIKey: YBOKFOPMIVCYOT-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 110.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[hydroxy-[(3-methyl-1,2-oxazol-5-yl)amino]methyl]amino]phenyl]butanoic acid?

The IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[hydroxy-[(3-methyl-1,2-oxazol-5-yl)amino]methyl]amino]phenyl]butanoic acid (CID 130331049) is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[hydroxy-[(3-methyl-1,2-oxazol-5-yl)amino]methyl]amino]phenyl]butanoic acid.

What is the SMILES notation for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[hydroxy-[(3-methyl-1,2-oxazol-5-yl)amino]methyl]amino]phenyl]butanoic acid?

The canonical SMILES for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[hydroxy-[(3-methyl-1,2-oxazol-5-yl)amino]methyl]amino]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(N(CC(C)C)C2CCCCC2)c(NC(O)Nc2cc(C)no2)c1.

What is the InChIKey of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[hydroxy-[(3-methyl-1,2-oxazol-5-yl)amino]methyl]amino]phenyl]butanoic acid?

The InChIKey is YBOKFOPMIVCYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-5-20(24(30)31)18-11-12-22(29(15-16(2)3)19-9-7-6-8-10-19)21(14-18)26-25(32)27-23-13-17(4)28-33-23/h11-14,16,19-20,25-27,32H,5-10,15H2,1-4H3,(H,30,31).

What are the key properties of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[hydroxy-[(3-methyl-1,2-oxazol-5-yl)amino]methyl]amino]phenyl]butanoic acid?

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[hydroxy-[(3-methyl-1,2-oxazol-5-yl)amino]methyl]amino]phenyl]butanoic acid has a molecular weight of 458.60 g/mol, XLogP of 5.16, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[hydroxy-[(3-methyl-1,2-oxazol-5-yl)amino]methyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 130331049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).