(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid

C28H38N2O8 — CID 130431528

About (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid

(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid (PubChem CID 130431528) has the molecular formula C28H38N2O8 and a molecular weight of 530.62 g/mol. Its IUPAC name is (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid
• PubChem CID: 130431528
• Molecular Formula: C28H38N2O8
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.26
• IUPAC Name: (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid
• SMILES: CC(C)(C)Oc1ccc(C[C@H](NC(=O)CCOCCOCCNC(=O)OCc2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C28H38N2O8/c1-28(2,3)38-23-11-9-21(10-12-23)19-24(26(32)33)30-25(31)13-15-35-17-18-36-16-14-29-27(34)37-20-22-7-5-4-6-8-22/h4-12,24H,13-20H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/t24-/m0/s1
• InChIKey: WJSSRUJJNDYKIJ-DEOSSOPVSA-N
• XLogP: 3.33
• TPSA: 132.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid?

The IUPAC name of (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid (CID 130431528) is (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid is CC(C)(C)Oc1ccc(C[C@H](NC(=O)CCOCCOCCNC(=O)OCc2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid?

The InChIKey is WJSSRUJJNDYKIJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H38N2O8/c1-28(2,3)38-23-11-9-21(10-12-23)19-24(26(32)33)30-25(31)13-15-35-17-18-36-16-14-29-27(34)37-20-22-7-5-4-6-8-22/h4-12,24H,13-20H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/t24-/m0/s1.

What are the key properties of (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid?

(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid has a molecular weight of 530.62 g/mol, XLogP of 3.33, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid is sourced from PubChem (CID 130431528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).