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

C25H37NO8 — CID 66946732

IUPACmethyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
SMILESCOC(=O)[C@@](N)(CCOC(=O)C(C)(C)C)Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIInChI=1S/C25H37NO8/c1-15(2)20(27)33-18-10-9-17(13-19(18)34-21(28)16(3)4)14-25(26,23(30)31-8)11-12-32-22(29)24(5,6)7/h9-10,13,15-16H,11-12,14,26H2,1-8H3/t25-/m1/s1
InChIKeyGBBIVTXHOKQPMU-RUZDIDTESA-N
MW479.57 g/mol
LogP3.20
Rot. Bonds10

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

methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate (PubChem CID 66946732) has the molecular formula C25H37NO8 and a molecular weight of 479.57 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
PubChem CID66946732
Molecular FormulaC25H37NO8
Molecular Weight479.57 g/mol
Exact Mass479.25
IUPAC Namemethyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
SMILESCOC(=O)[C@@](N)(CCOC(=O)C(C)(C)C)Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIInChI=1S/C25H37NO8/c1-15(2)20(27)33-18-10-9-17(13-19(18)34-21(28)16(3)4)14-25(26,23(30)31-8)11-12-32-22(29)24(5,6)7/h9-10,13,15-16H,11-12,14,26H2,1-8H3/t25-/m1/s1
InChIKeyGBBIVTXHOKQPMU-RUZDIDTESA-N
XLogP3.20
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
CID 66943125
methyl 2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 77205591
methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
CID 66947523
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate
CID 66949186
methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 66946042
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66945328
[4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate
CID 77204452
methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 77203528
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-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66946055
[4-[(2S)-2-amino-2-methoxycarbonyl-4-(2-methylbutanoyloxy)butyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 66944910
[(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate
CID 66945269

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate?
The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate (CID 66946732) is methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate is COC(=O)[C@@](N)(CCOC(=O)C(C)(C)C)Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1.
What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate?
The InChIKey is GBBIVTXHOKQPMU-RUZDIDTESA-N. The full InChI is InChI=1S/C25H37NO8/c1-15(2)20(27)33-18-10-9-17(13-19(18)34-21(28)16(3)4)14-25(26,23(30)31-8)11-12-32-22(29)24(5,6)7/h9-10,13,15-16H,11-12,14,26H2,1-8H3/t25-/m1/s1.
What are the key properties of methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate?
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate has a molecular weight of 479.57 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate is sourced from PubChem (CID 66946732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).