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

C28H43NO11 — CID 66943093

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

(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid (PubChem CID 66943093) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
• PubChem CID: 66943093
• Molecular Formula: C28H43NO11
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.28
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
• SMILES: CCC(C)COC(=O)OCC(C)C(c1ccc(OC(=O)OC(C)CC)c(OC(=O)OC(C)CC)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C28H43NO11/c1-8-16(4)14-35-26(32)36-15-17(5)23(24(29)25(30)31)20-11-12-21(39-27(33)37-18(6)9-2)22(13-20)40-28(34)38-19(7)10-3/h11-13,16-19,23-24H,8-10,14-15,29H2,1-7H3,(H,30,31)/t16?,17?,18?,19?,23?,24-/m0/s1
• InChIKey: KQTHBCSJXBCRBF-LOSMYYBPSA-N
• XLogP: 5.65
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid (CID 66943093) is (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid.

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

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

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

The InChIKey is KQTHBCSJXBCRBF-LOSMYYBPSA-N. The full InChI is InChI=1S/C28H43NO11/c1-8-16(4)14-35-26(32)36-15-17(5)23(24(29)25(30)31)20-11-12-21(39-27(33)37-18(6)9-2)22(13-20)40-28(34)38-19(7)10-3/h11-13,16-19,23-24H,8-10,14-15,29H2,1-7H3,(H,30,31)/t16?,17?,18?,19?,23?,24-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid has a molecular weight of 569.65 g/mol, XLogP of 5.65, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66943093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).