(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid

C28H43NO10 — CID 66950642

About (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid

(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid (PubChem CID 66950642) has the molecular formula C28H43NO10 and a molecular weight of 553.65 g/mol. Its IUPAC name is (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid
• PubChem CID: 66950642
• Molecular Formula: C28H43NO10
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.29
• IUPAC Name: (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid
• SMILES: CCCC(C)C(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)C(=O)O
• InChI: InChI=1S/C28H43NO10/c1-10-11-17(2)24(32)35-18(3)16-29-20(23(30)31)14-19-12-13-21(36-25(33)38-27(4,5)6)22(15-19)37-26(34)39-28(7,8)9/h12-13,15,17-18,20,29H,10-11,14,16H2,1-9H3,(H,30,31)/t17?,18?,20-/m0/s1
• InChIKey: FDHSTLNOKFFQTJ-QLOJAFMTSA-N
• XLogP: 5.27
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[2-(2-methylpentanoyloxy)propylamino]propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid (CID 66950642) is (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid?

The canonical SMILES for (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid is CCCC(C)C(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)C(=O)O.

What is the InChIKey of (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid?

The InChIKey is FDHSTLNOKFFQTJ-QLOJAFMTSA-N. The full InChI is InChI=1S/C28H43NO10/c1-10-11-17(2)24(32)35-18(3)16-29-20(23(30)31)14-19-12-13-21(36-25(33)38-27(4,5)6)22(15-19)37-26(34)39-28(7,8)9/h12-13,15,17-18,20,29H,10-11,14,16H2,1-9H3,(H,30,31)/t17?,18?,20-/m0/s1.

What are the key properties of (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid?

(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid has a molecular weight of 553.65 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66950642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).