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

C25H29Cl2NO6 — CID 143079599

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

(2S)-2-[(3,3-dichloro-2-methylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoic acid (PubChem CID 143079599) has the molecular formula C25H29Cl2NO6 and a molecular weight of 510.41 g/mol. Its IUPAC name is (2S)-2-[(3,3-dichloro-2-methylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3,3-dichloro-2-methylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoic acid
• PubChem CID: 143079599
• Molecular Formula: C25H29Cl2NO6
• Molecular Weight: 510.41 g/mol
• Exact Mass: 509.14
• IUPAC Name: (2S)-2-[(3,3-dichloro-2-methylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoic acid
• SMILES: CCCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)C(C)=C(Cl)Cl)C(=O)O)cc2)c(OC)c1
• InChI: InChI=1S/C25H29Cl2NO6/c1-5-10-34-14-17-12-20(32-3)22(21(13-17)33-4)18-8-6-16(7-9-18)11-19(25(30)31)28-24(29)15(2)23(26)27/h6-9,12-13,19H,5,10-11,14H2,1-4H3,(H,28,29)(H,30,31)/t19-/m0/s1
• InChIKey: ACNYQJQDFFQVJI-IBGZPJMESA-N
• XLogP: 5.12
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.41
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(3,3-dichloro-2-methylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoic acid (CID 143079599) is (2S)-2-[(3,3-dichloro-2-methylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[(3,3-dichloro-2-methylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoic acid is CCCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)C(C)=C(Cl)Cl)C(=O)O)cc2)c(OC)c1.

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

The InChIKey is ACNYQJQDFFQVJI-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29Cl2NO6/c1-5-10-34-14-17-12-20(32-3)22(21(13-17)33-4)18-8-6-16(7-9-18)11-19(25(30)31)28-24(29)15(2)23(26)27/h6-9,12-13,19H,5,10-11,14H2,1-4H3,(H,28,29)(H,30,31)/t19-/m0/s1.

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

(2S)-2-[(3,3-dichloro-2-methylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoic acid has a molecular weight of 510.41 g/mol, XLogP of 5.12, 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-methylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 143079599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).