(2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid

C29H37NO10 — CID 66943478

About (2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid

(2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid (PubChem CID 66943478) has the molecular formula C29H37NO10 and a molecular weight of 559.61 g/mol. Its IUPAC name is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid
• PubChem CID: 66943478
• Molecular Formula: C29H37NO10
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.24
• IUPAC Name: (2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid
• SMILES: CC(COC(=O)c1ccccc1)C(c1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C29H37NO10/c1-17(16-36-25(33)18-11-9-8-10-12-18)22(23(30)24(31)32)19-13-14-20(37-26(34)39-28(2,3)4)21(15-19)38-27(35)40-29(5,6)7/h8-15,17,22-23H,16,30H2,1-7H3,(H,31,32)/t17?,22?,23-/m0/s1
• InChIKey: WJMDXEYWDAGBBJ-KGBGCIRMSA-N
• XLogP: 5.30
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	5.30
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)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid (CID 66943478) is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid is CC(COC(=O)c1ccccc1)C(c1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid?

The InChIKey is WJMDXEYWDAGBBJ-KGBGCIRMSA-N. The full InChI is InChI=1S/C29H37NO10/c1-17(16-36-25(33)18-11-9-8-10-12-18)22(23(30)24(31)32)19-13-14-20(37-26(34)39-28(2,3)4)21(15-19)38-27(35)40-29(5,6)7/h8-15,17,22-23H,16,30H2,1-7H3,(H,31,32)/t17?,22?,23-/m0/s1.

What are the key properties of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid?

(2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid has a molecular weight of 559.61 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 66943478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).