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

C30H47NO9 — CID 66944627

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

(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid (PubChem CID 66944627) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
• PubChem CID: 66944627
• Molecular Formula: C30H47NO9
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.33
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
• SMILES: CCC(C)COC(=O)OCC(C)C(c1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C30H47NO9/c1-8-20(6)16-37-30(36)38-17-21(7)27(28(31)29(34)35)22-11-12-23(39-25(32)13-9-18(2)3)24(15-22)40-26(33)14-10-19(4)5/h11-12,15,18-21,27-28H,8-10,13-14,16-17,31H2,1-7H3,(H,34,35)/t20?,21?,27?,28-/m0/s1
• InChIKey: XZDXECTYQLQVPN-YXHBXGEOSA-N
• XLogP: 5.70
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.70
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-methylbutoxycarbonyloxy)pentanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid (CID 66944627) is (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid.

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

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

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

The InChIKey is XZDXECTYQLQVPN-YXHBXGEOSA-N. The full InChI is InChI=1S/C30H47NO9/c1-8-20(6)16-37-30(36)38-17-21(7)27(28(31)29(34)35)22-11-12-23(39-25(32)13-9-18(2)3)24(15-22)40-26(33)14-10-19(4)5/h11-12,15,18-21,27-28H,8-10,13-14,16-17,31H2,1-7H3,(H,34,35)/t20?,21?,27?,28-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid has a molecular weight of 565.70 g/mol, XLogP of 5.70, 17 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-methylbutoxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66944627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).