(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid

C29H45NO9 — CID 66947448

About (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid

(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid (PubChem CID 66947448) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid.

Molecular Properties

• Compound Name: (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
• PubChem CID: 66947448
• Molecular Formula: C29H45NO9
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.31
• IUPAC Name: (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
• SMILES: CCC(C)CC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC(C)CC)C(=O)O)cc1OC(=O)CC(C)CC
• InChI: InChI=1S/C29H45NO9/c1-8-18(4)13-25(31)38-23-12-11-22(15-24(23)39-26(32)14-19(5)9-2)17-29(30,27(33)34)16-21(7)37-28(35)36-20(6)10-3/h11-12,15,18-21H,8-10,13-14,16-17,30H2,1-7H3,(H,33,34)/t18?,19?,20?,21-,29?/m0/s1
• InChIKey: GAYZTWALDSQMIH-CKMRVLJOSA-N
• XLogP: 5.42
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	5.42
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 (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid?

The IUPAC name of (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid (CID 66947448) is (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid.

What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid?

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

What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid?

The InChIKey is GAYZTWALDSQMIH-CKMRVLJOSA-N. The full InChI is InChI=1S/C29H45NO9/c1-8-18(4)13-25(31)38-23-12-11-22(15-24(23)39-26(32)14-19(5)9-2)17-29(30,27(33)34)16-21(7)37-28(35)36-20(6)10-3/h11-12,15,18-21H,8-10,13-14,16-17,30H2,1-7H3,(H,33,34)/t18?,19?,20?,21-,29?/m0/s1.

What are the key properties of (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid?

(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid has a molecular weight of 551.68 g/mol, XLogP of 5.42, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid is sourced from PubChem (CID 66947448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).