(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid

C26H39NO11 — CID 66943830

About (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid

(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid (PubChem CID 66943830) has the molecular formula C26H39NO11 and a molecular weight of 541.59 g/mol. Its IUPAC name is (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
• PubChem CID: 66943830
• Molecular Formula: C26H39NO11
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.25
• IUPAC Name: (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
• SMILES: CC(C)N[C@@](Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)(OC(=O)OC(C)C)C(=O)O
• InChI: InChI=1S/C26H39NO11/c1-15(2)27-26(20(28)29,38-21(30)33-16(3)4)14-17-11-12-18(34-22(31)36-24(5,6)7)19(13-17)35-23(32)37-25(8,9)10/h11-13,15-16,27H,14H2,1-10H3,(H,28,29)/t26-/m0/s1
• InChIKey: LTTKTVRXFYBJEI-SANMLTNESA-N
• XLogP: 5.20
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?

The IUPAC name of (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid (CID 66943830) is (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid.

What is the SMILES notation for (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?

The canonical SMILES for (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid is CC(C)N[C@@](Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)(OC(=O)OC(C)C)C(=O)O.

What is the InChIKey of (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?

The InChIKey is LTTKTVRXFYBJEI-SANMLTNESA-N. The full InChI is InChI=1S/C26H39NO11/c1-15(2)27-26(20(28)29,38-21(30)33-16(3)4)14-17-11-12-18(34-22(31)36-24(5,6)7)19(13-17)35-23(32)37-25(8,9)10/h11-13,15-16,27H,14H2,1-10H3,(H,28,29)/t26-/m0/s1.

What are the key properties of (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?

(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid has a molecular weight of 541.59 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid is sourced from PubChem (CID 66943830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).