methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate

C29H45NO10 — CID 91251871

About methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate

methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate (PubChem CID 91251871) has the molecular formula C29H45NO10 and a molecular weight of 567.68 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate.

Molecular Properties

• Compound Name: methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
• PubChem CID: 91251871
• Molecular Formula: C29H45NO10
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.30
• IUPAC Name: methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
• SMILES: CCCCCOC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)C)C(=O)OC)cc1OC(=O)OCCCCC
• InChI: InChI=1S/C29H45NO10/c1-7-9-11-15-36-27(33)39-23-14-13-22(17-24(23)40-28(34)37-16-12-10-8-2)19-29(30,26(32)35-6)18-21(5)38-25(31)20(3)4/h13-14,17,20-21H,7-12,15-16,18-19,30H2,1-6H3/t21-,29?/m0/s1
• InChIKey: XEQPRKRRRDRKHQ-TYKNXJODSA-N
• XLogP: 5.49
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	5.49
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 methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?

The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate (CID 91251871) is methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate.

What is the SMILES notation for methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?

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

What is the InChIKey of methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?

The InChIKey is XEQPRKRRRDRKHQ-TYKNXJODSA-N. The full InChI is InChI=1S/C29H45NO10/c1-7-9-11-15-36-27(33)39-23-14-13-22(17-24(23)40-28(34)37-16-12-10-8-2)19-29(30,26(32)35-6)18-21(5)38-25(31)20(3)4/h13-14,17,20-21H,7-12,15-16,18-19,30H2,1-6H3/t21-,29?/m0/s1.

What are the key properties of methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?

methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate has a molecular weight of 567.68 g/mol, XLogP of 5.49, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate is sourced from PubChem (CID 91251871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).