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

C30H47NO11 — CID 66945338

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

(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid (PubChem CID 66945338) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
• PubChem CID: 66945338
• Molecular Formula: C30H47NO11
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.31
• IUPAC Name: (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
• SMILES: CC(C)C(C)OC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC(C)C(C)C)C(=O)O)cc1OC(=O)OC(C)C(C)C
• InChI: InChI=1S/C30H47NO11/c1-16(2)20(8)38-27(34)37-19(7)14-30(31,26(32)33)15-23-11-12-24(41-28(35)39-21(9)17(3)4)25(13-23)42-29(36)40-22(10)18(5)6/h11-13,16-22H,14-15,31H2,1-10H3,(H,32,33)/t19-,20?,21?,22?,30?/m0/s1
• InChIKey: FBWVOCNVLTXZBZ-BLNXRSMSSA-N
• XLogP: 6.11
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	6.11
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(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid?

The IUPAC name of (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid (CID 66945338) is (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

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

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

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

The InChIKey is FBWVOCNVLTXZBZ-BLNXRSMSSA-N. The full InChI is InChI=1S/C30H47NO11/c1-16(2)20(8)38-27(34)37-19(7)14-30(31,26(32)33)15-23-11-12-24(41-28(35)39-21(9)17(3)4)25(13-23)42-29(36)40-22(10)18(5)6/h11-13,16-22H,14-15,31H2,1-10H3,(H,32,33)/t19-,20?,21?,22?,30?/m0/s1.

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

(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid has a molecular weight of 597.70 g/mol, XLogP of 6.11, 14 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(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66945338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).