(2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid

C24H28F2N2O3 — CID 59031364

About (2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid

(2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid (PubChem CID 59031364) has the molecular formula C24H28F2N2O3 and a molecular weight of 430.50 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid
• PubChem CID: 59031364
• Molecular Formula: C24H28F2N2O3
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.21
• IUPAC Name: (2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid
• SMILES: C/C(=C\c1c(C)c(F)c(-c2ccc(NC(C)C)cc2)c(C)c1F)C(=O)N[C@H](C)C(=O)O
• InChI: InChI=1S/C24H28F2N2O3/c1-12(2)27-18-9-7-17(8-10-18)20-15(5)21(25)19(14(4)22(20)26)11-13(3)23(29)28-16(6)24(30)31/h7-12,16,27H,1-6H3,(H,28,29)(H,30,31)/b13-11+/t16-/m1/s1
• InChIKey: OYCWVXKDZDFKRT-SICOMBFOSA-N
• XLogP: 5.06
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.50
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid (CID 59031364) is (2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid is C/C(=C\c1c(C)c(F)c(-c2ccc(NC(C)C)cc2)c(C)c1F)C(=O)N[C@H](C)C(=O)O.

What is the InChIKey of (2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid?

The InChIKey is OYCWVXKDZDFKRT-SICOMBFOSA-N. The full InChI is InChI=1S/C24H28F2N2O3/c1-12(2)27-18-9-7-17(8-10-18)20-15(5)21(25)19(14(4)22(20)26)11-13(3)23(29)28-16(6)24(30)31/h7-12,16,27H,1-6H3,(H,28,29)(H,30,31)/b13-11+/t16-/m1/s1.

What are the key properties of (2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid?

(2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid has a molecular weight of 430.50 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 59031364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).