[4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate

C28H43NO8 — CID 77204452

IUPAC[4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(CC(N)(CCOC(=O)C(C)C)C(=O)OC)cc1OC(=O)CCCCC
InChIInChI=1S/C28H43NO8/c1-6-8-10-12-24(30)36-22-15-14-21(18-23(22)37-25(31)13-11-9-7-2)19-28(29,27(33)34-5)16-17-35-26(32)20(3)4/h14-15,18,20H,6-13,16-17,19,29H2,1-5H3
InChIKeyJLWXNCUXWKAUTR-UHFFFAOYSA-N
MW521.65 g/mol
LogP4.66
Rot. Bonds17

About [4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate

[4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate (PubChem CID 77204452) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is [4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate.

Molecular Properties

Compound Name[4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate
PubChem CID77204452
Molecular FormulaC28H43NO8
Molecular Weight521.65 g/mol
Exact Mass521.30
IUPAC Name[4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(CC(N)(CCOC(=O)C(C)C)C(=O)OC)cc1OC(=O)CCCCC
InChIInChI=1S/C28H43NO8/c1-6-8-10-12-24(30)36-22-15-14-21(18-23(22)37-25(31)13-11-9-7-2)19-28(29,27(33)34-5)16-17-35-26(32)20(3)4/h14-15,18,20H,6-13,16-17,19,29H2,1-5H3
InChIKeyJLWXNCUXWKAUTR-UHFFFAOYSA-N
XLogP4.66
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate
CID 66945037
methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 77203528
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66945328
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66944289
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
CID 66948100
methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66943147
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate
CID 66951522
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66946055
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
CID 66946732
methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate
CID 66947717
methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate
CID 66943243
methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 77203288

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate?
The IUPAC name of [4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate (CID 77204452) is [4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate.
What is the SMILES notation for [4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate?
The canonical SMILES for [4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate is CCCCCC(=O)Oc1ccc(CC(N)(CCOC(=O)C(C)C)C(=O)OC)cc1OC(=O)CCCCC.
What is the InChIKey of [4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate?
The InChIKey is JLWXNCUXWKAUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO8/c1-6-8-10-12-24(30)36-22-15-14-21(18-23(22)37-25(31)13-11-9-7-2)19-28(29,27(33)34-5)16-17-35-26(32)20(3)4/h14-15,18,20H,6-13,16-17,19,29H2,1-5H3.
What are the key properties of [4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate?
[4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate has a molecular weight of 521.65 g/mol, XLogP of 4.66, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate is sourced from PubChem (CID 77204452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).