(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid

C29H45NO9 — CID 66946759

About (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid

(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid (PubChem CID 66946759) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
• PubChem CID: 66946759
• Molecular Formula: C29H45NO9
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.31
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
• SMILES: CC(C)CCC(=O)Oc1ccc(C(C(C)COC(=O)OC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCC(C)C
• InChI: InChI=1S/C29H45NO9/c1-17(2)9-13-23(31)37-21-12-11-20(15-22(21)38-24(32)14-10-18(3)4)25(26(30)27(33)34)19(5)16-36-28(35)39-29(6,7)8/h11-12,15,17-19,25-26H,9-10,13-14,16,30H2,1-8H3,(H,33,34)/t19?,25?,26-/m0/s1
• InChIKey: RMVRQVZOVOOGQS-HKNHYEJBSA-N
• XLogP: 5.45
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid (CID 66946759) is (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid is CC(C)CCC(=O)Oc1ccc(C(C(C)COC(=O)OC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCC(C)C.

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

The InChIKey is RMVRQVZOVOOGQS-HKNHYEJBSA-N. The full InChI is InChI=1S/C29H45NO9/c1-17(2)9-13-23(31)37-21-12-11-20(15-22(21)38-24(32)14-10-18(3)4)25(26(30)27(33)34)19(5)16-36-28(35)39-29(6,7)8/h11-12,15,17-19,25-26H,9-10,13-14,16,30H2,1-8H3,(H,33,34)/t19?,25?,26-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid has a molecular weight of 551.68 g/mol, XLogP of 5.45, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid is sourced from PubChem (CID 66946759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).