methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate

C26H39NO10 — CID 77203528

IUPACmethyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
SMILESCCCCOC(=O)Oc1ccc(CC(N)(CCOC(=O)C(C)C)C(=O)OC)cc1OC(=O)OCCCC
InChIInChI=1S/C26H39NO10/c1-6-8-13-34-24(30)36-20-11-10-19(16-21(20)37-25(31)35-14-9-7-2)17-26(27,23(29)32-5)12-15-33-22(28)18(3)4/h10-11,16,18H,6-9,12-15,17,27H2,1-5H3
InChIKeyIMACBIKIZYAJGF-UHFFFAOYSA-N
MW525.60 g/mol
LogP4.32
Rot. Bonds15

About methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate

methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate (PubChem CID 77203528) has the molecular formula C26H39NO10 and a molecular weight of 525.60 g/mol. Its IUPAC name is methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
PubChem CID77203528
Molecular FormulaC26H39NO10
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC Namemethyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
SMILESCCCCOC(=O)Oc1ccc(CC(N)(CCOC(=O)C(C)C)C(=O)OC)cc1OC(=O)OCCCC
InChIInChI=1S/C26H39NO10/c1-6-8-13-34-24(30)36-20-11-10-19(16-21(20)37-25(31)35-14-9-7-2)17-26(27,23(29)32-5)12-15-33-22(28)18(3)4/h10-11,16,18H,6-9,12-15,17,27H2,1-5H3
InChIKeyIMACBIKIZYAJGF-UHFFFAOYSA-N
XLogP4.32
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66945328
methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
CID 66948674
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-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
CID 66947523
[4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate
CID 77204452
methyl (2S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
CID 66947703
methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate
CID 66947717
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate
CID 66945710
methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
CID 66943015
[(3S)-3-amino-3-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate
CID 66945719
methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91251871

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate?
The IUPAC name of methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate (CID 77203528) is methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate.
What is the SMILES notation for methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate?
The canonical SMILES for methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate is CCCCOC(=O)Oc1ccc(CC(N)(CCOC(=O)C(C)C)C(=O)OC)cc1OC(=O)OCCCC.
What is the InChIKey of methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate?
The InChIKey is IMACBIKIZYAJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO10/c1-6-8-13-34-24(30)36-20-11-10-19(16-21(20)37-25(31)35-14-9-7-2)17-26(27,23(29)32-5)12-15-33-22(28)18(3)4/h10-11,16,18H,6-9,12-15,17,27H2,1-5H3.
What are the key properties of methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate?
methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate has a molecular weight of 525.60 g/mol, XLogP of 4.32, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate is sourced from PubChem (CID 77203528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).