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

C28H43NO11 — CID 66947189

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

(4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid (PubChem CID 66947189) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
• PubChem CID: 66947189
• Molecular Formula: C28H43NO11
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.28
• IUPAC Name: (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
• SMILES: CCC(C)OC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OCCC(C)C)C(=O)O)cc1OC(=O)OC(C)CC
• InChI: InChI=1S/C28H43NO11/c1-8-18(5)36-26(33)39-22-11-10-21(14-23(22)40-27(34)37-19(6)9-2)16-28(29,24(30)31)15-20(7)38-25(32)35-13-12-17(3)4/h10-11,14,17-20H,8-9,12-13,15-16,29H2,1-7H3,(H,30,31)/t18?,19?,20-,28?/m0/s1
• InChIKey: FJMJPLFWIJUUFD-XSQDQIPNSA-N
• XLogP: 5.62
• 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	5.62
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 (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid?

The IUPAC name of (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid (CID 66947189) is (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid.

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

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

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

The InChIKey is FJMJPLFWIJUUFD-XSQDQIPNSA-N. The full InChI is InChI=1S/C28H43NO11/c1-8-18(5)36-26(33)39-22-11-10-21(14-23(22)40-27(34)37-19(6)9-2)16-28(29,24(30)31)15-20(7)38-25(32)35-13-12-17(3)4/h10-11,14,17-20H,8-9,12-13,15-16,29H2,1-7H3,(H,30,31)/t18?,19?,20-,28?/m0/s1.

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

(4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid has a molecular weight of 569.65 g/mol, XLogP of 5.62, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66947189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).