3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid

C23H30N2O11 — CID 18476766

About 3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid

3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid (PubChem CID 18476766) has the molecular formula C23H30N2O11 and a molecular weight of 510.50 g/mol. Its IUPAC name is 3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid.

Molecular Properties

• Compound Name: 3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid
• PubChem CID: 18476766
• Molecular Formula: C23H30N2O11
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.18
• IUPAC Name: 3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid
• SMILES: CCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)C(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C23H30N2O11/c1-2-3-4-9-24-21(31)16(25-20(30)14(11-17(26)27)12-18(28)29)10-13-5-7-15(8-6-13)36-19(22(32)33)23(34)35/h5-8,14,16,19H,2-4,9-12H2,1H3,(H,24,31)(H,25,30)(H,26,27)(H,28,29)(H,32,33)(H,34,35)
• InChIKey: KQVXABIZMORFHY-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 216.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid?

The IUPAC name of 3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid (CID 18476766) is 3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid.

What is the SMILES notation for 3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid?

The canonical SMILES for 3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid is CCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)C(CC(=O)O)CC(=O)O.

What is the InChIKey of 3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid?

The InChIKey is KQVXABIZMORFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O11/c1-2-3-4-9-24-21(31)16(25-20(30)14(11-17(26)27)12-18(28)29)10-13-5-7-15(8-6-13)36-19(22(32)33)23(34)35/h5-8,14,16,19H,2-4,9-12H2,1H3,(H,24,31)(H,25,30)(H,26,27)(H,28,29)(H,32,33)(H,34,35).

What are the key properties of 3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid?

3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid has a molecular weight of 510.50 g/mol, XLogP of 0.50, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid is sourced from PubChem (CID 18476766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).