(2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid

C27H28Cl2F3NO6 — CID 143079615

About (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid

(2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid (PubChem CID 143079615) has the molecular formula C27H28Cl2F3NO6 and a molecular weight of 590.42 g/mol. Its IUPAC name is (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid
• PubChem CID: 143079615
• Molecular Formula: C27H28Cl2F3NO6
• Molecular Weight: 590.42 g/mol
• Exact Mass: 589.12
• IUPAC Name: (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid
• SMILES: COc1cc(COCC(F)(F)F)cc(OC)c1-c1ccc(C[C@H](NC(=O)C(=C(Cl)Cl)C2CCC2)C(=O)O)cc1
• InChI: InChI=1S/C27H28Cl2F3NO6/c1-37-20-11-16(13-39-14-27(30,31)32)12-21(38-2)22(20)18-8-6-15(7-9-18)10-19(26(35)36)33-25(34)23(24(28)29)17-4-3-5-17/h6-9,11-12,17,19H,3-5,10,13-14H2,1-2H3,(H,33,34)(H,35,36)/t19-/m0/s1
• InChIKey: LXPBCWMWBOWFKC-IBGZPJMESA-N
• XLogP: 6.05
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.42
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid (CID 143079615) is (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid is COc1cc(COCC(F)(F)F)cc(OC)c1-c1ccc(C[C@H](NC(=O)C(=C(Cl)Cl)C2CCC2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid?

The InChIKey is LXPBCWMWBOWFKC-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28Cl2F3NO6/c1-37-20-11-16(13-39-14-27(30,31)32)12-21(38-2)22(20)18-8-6-15(7-9-18)10-19(26(35)36)33-25(34)23(24(28)29)17-4-3-5-17/h6-9,11-12,17,19H,3-5,10,13-14H2,1-2H3,(H,33,34)(H,35,36)/t19-/m0/s1.

What are the key properties of (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid?

(2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid has a molecular weight of 590.42 g/mol, XLogP of 6.05, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 143079615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).