(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid

C31H49NO11 — CID 66951159

About (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid

(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid (PubChem CID 66951159) has the molecular formula C31H49NO11 and a molecular weight of 611.73 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
• PubChem CID: 66951159
• Molecular Formula: C31H49NO11
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.33
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
• SMILES: CCCCCOC(=O)Oc1ccc(C(C(C)C(C)OC(=O)OC(C)C(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC
• InChI: InChI=1S/C31H49NO11/c1-8-10-12-16-38-29(35)42-24-15-14-23(18-25(24)43-30(36)39-17-13-11-9-2)26(27(32)28(33)34)20(5)22(7)41-31(37)40-21(6)19(3)4/h14-15,18-22,26-27H,8-13,16-17,32H2,1-7H3,(H,33,34)/t20?,21?,22?,26?,27-/m0/s1
• InChIKey: LJXJHPWGRRILBR-GRWQEQDASA-N
• XLogP: 6.82
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	6.82
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': 'Aliphatic_long_chain', '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(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid (CID 66951159) is (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid is CCCCCOC(=O)Oc1ccc(C(C(C)C(C)OC(=O)OC(C)C(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC.

What is the InChIKey of (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid?

The InChIKey is LJXJHPWGRRILBR-GRWQEQDASA-N. The full InChI is InChI=1S/C31H49NO11/c1-8-10-12-16-38-29(35)42-24-15-14-23(18-25(24)43-30(36)39-17-13-11-9-2)26(27(32)28(33)34)20(5)22(7)41-31(37)40-21(6)19(3)4/h14-15,18-22,26-27H,8-13,16-17,32H2,1-7H3,(H,33,34)/t20?,21?,22?,26?,27-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid has a molecular weight of 611.73 g/mol, XLogP of 6.82, 18 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(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid is sourced from PubChem (CID 66951159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).