2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate

C30H47NO10 — CID 66948256

About 2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate

2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate (PubChem CID 66948256) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is 2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
• PubChem CID: 66948256
• Molecular Formula: C30H47NO10
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.32
• IUPAC Name: 2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
• SMILES: CCCCCOC(=O)Oc1ccc(C[C@H](NCCOC(=O)CC(C)CC)C(=O)OC)cc1OC(=O)OCCCCC
• InChI: InChI=1S/C30H47NO10/c1-6-9-11-16-38-29(34)40-25-14-13-23(21-26(25)41-30(35)39-17-12-10-7-2)20-24(28(33)36-5)31-15-18-37-27(32)19-22(4)8-3/h13-14,21-22,24,31H,6-12,15-20H2,1-5H3/t22?,24-/m0/s1
• InChIKey: VYONOAMIWSUAQQ-GITCGBDTSA-N
• XLogP: 5.75
• TPSA: 135.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
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 2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate?

The IUPAC name of 2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate (CID 66948256) is 2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate.

What is the SMILES notation for 2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate?

The canonical SMILES for 2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate is CCCCCOC(=O)Oc1ccc(C[C@H](NCCOC(=O)CC(C)CC)C(=O)OC)cc1OC(=O)OCCCCC.

What is the InChIKey of 2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate?

The InChIKey is VYONOAMIWSUAQQ-GITCGBDTSA-N. The full InChI is InChI=1S/C30H47NO10/c1-6-9-11-16-38-29(34)40-25-14-13-23(21-26(25)41-30(35)39-17-12-10-7-2)20-24(28(33)36-5)31-15-18-37-27(32)19-22(4)8-3/h13-14,21-22,24,31H,6-12,15-20H2,1-5H3/t22?,24-/m0/s1.

What are the key properties of 2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate?

2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate has a molecular weight of 581.70 g/mol, XLogP of 5.75, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate is sourced from PubChem (CID 66948256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).