2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid

C28H34N2O9 — CID 10929612

About 2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid

2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid (PubChem CID 10929612) has the molecular formula C28H34N2O9 and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid
• PubChem CID: 10929612
• Molecular Formula: C28H34N2O9
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.23
• IUPAC Name: 2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid
• SMILES: CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H34N2O9/c1-2-3-7-16-29-26(33)22(17-19-10-12-21(13-11-19)39-25(27(34)35)28(36)37)30-23(31)14-15-24(32)38-18-20-8-5-4-6-9-20/h4-6,8-13,22,25H,2-3,7,14-18H2,1H3,(H,29,33)(H,30,31)(H,34,35)(H,36,37)/t22-/m0/s1
• InChIKey: OMVBRJMRXURCLO-QFIPXVFZSA-N
• XLogP: 2.46
• TPSA: 168.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
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 2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid?

The IUPAC name of 2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid (CID 10929612) is 2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid.

What is the SMILES notation for 2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid?

The canonical SMILES for 2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid is CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)OCc1ccccc1.

What is the InChIKey of 2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid?

The InChIKey is OMVBRJMRXURCLO-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34N2O9/c1-2-3-7-16-29-26(33)22(17-19-10-12-21(13-11-19)39-25(27(34)35)28(36)37)30-23(31)14-15-24(32)38-18-20-8-5-4-6-9-20/h4-6,8-13,22,25H,2-3,7,14-18H2,1H3,(H,29,33)(H,30,31)(H,34,35)(H,36,37)/t22-/m0/s1.

What are the key properties of 2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid?

2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid has a molecular weight of 542.59 g/mol, XLogP of 2.46, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid is sourced from PubChem (CID 10929612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).