(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid

C24H35NO11 — CID 66947680

About (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid

(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid (PubChem CID 66947680) has the molecular formula C24H35NO11 and a molecular weight of 513.54 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
• PubChem CID: 66947680
• Molecular Formula: C24H35NO11
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.22
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
• SMILES: CCCOC(=O)Oc1ccc(C(CC(C)OC(=O)OC(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCCC
• InChI: InChI=1S/C24H35NO11/c1-6-10-31-22(28)35-18-9-8-16(13-19(18)36-23(29)32-11-7-2)17(20(25)21(26)27)12-15(5)34-24(30)33-14(3)4/h8-9,13-15,17,20H,6-7,10-12,25H2,1-5H3,(H,26,27)/t15?,17?,20-/m0/s1
• InChIKey: AJPSVPCTRJGJQR-LAGYLCCXSA-N
• XLogP: 4.37
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	4.37
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(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid (CID 66947680) is (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid is CCCOC(=O)Oc1ccc(C(CC(C)OC(=O)OC(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCCC.

What is the InChIKey of (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid?

The InChIKey is AJPSVPCTRJGJQR-LAGYLCCXSA-N. The full InChI is InChI=1S/C24H35NO11/c1-6-10-31-22(28)35-18-9-8-16(13-19(18)36-23(29)32-11-7-2)17(20(25)21(26)27)12-15(5)34-24(30)33-14(3)4/h8-9,13-15,17,20H,6-7,10-12,25H2,1-5H3,(H,26,27)/t15?,17?,20-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid?

(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid has a molecular weight of 513.54 g/mol, XLogP of 4.37, 13 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(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid is sourced from PubChem (CID 66947680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).