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

C30H47NO8 — CID 66942648

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

(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid (PubChem CID 66942648) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
• PubChem CID: 66942648
• Molecular Formula: C30H47NO8
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.33
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
• SMILES: CCC(C)CC(=O)OCC(C)C(c1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C30H47NO8/c1-8-18(4)13-25(32)37-17-21(7)28(29(31)30(35)36)22-11-12-23(38-26(33)14-19(5)9-2)24(16-22)39-27(34)15-20(6)10-3/h11-12,16,18-21,28-29H,8-10,13-15,17,31H2,1-7H3,(H,35,36)/t18?,19?,20?,21?,28?,29-/m0/s1
• InChIKey: MAZJLKPQTZPQBR-KYDJKODGSA-N
• XLogP: 5.48
• TPSA: 142.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid (CID 66942648) is (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid is CCC(C)CC(=O)OCC(C)C(c1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1)[C@H](N)C(=O)O.

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

The InChIKey is MAZJLKPQTZPQBR-KYDJKODGSA-N. The full InChI is InChI=1S/C30H47NO8/c1-8-18(4)13-25(32)37-17-21(7)28(29(31)30(35)36)22-11-12-23(38-26(33)14-19(5)9-2)24(16-22)39-27(34)15-20(6)10-3/h11-12,16,18-21,28-29H,8-10,13-15,17,31H2,1-7H3,(H,35,36)/t18?,19?,20?,21?,28?,29-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid has a molecular weight of 549.71 g/mol, XLogP of 5.48, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid is sourced from PubChem (CID 66942648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).