[(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate

C30H47NO8 — CID 66945269

IUPAC[(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC[C@@](N)(Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)C(=O)OC
InChIInChI=1S/C30H47NO8/c1-11-29(8,9)25(34)37-15-14-30(31,26(35)36-10)17-20-12-13-21(38-23(32)18-27(2,3)4)22(16-20)39-24(33)19-28(5,6)7/h12-13,16H,11,14-15,17-19,31H2,1-10H3/t30-/m1/s1
InChIKeyLONKQQSMENWRMZ-SSEXGKCCSA-N
MW549.71 g/mol
LogP5.15
Rot. Bonds12

About [(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate

[(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate (PubChem CID 66945269) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is [(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate
PubChem CID66945269
Molecular FormulaC30H47NO8
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name[(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC[C@@](N)(Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)C(=O)OC
InChIInChI=1S/C30H47NO8/c1-11-29(8,9)25(34)37-15-14-30(31,26(35)36-10)17-20-12-13-21(38-23(32)18-27(2,3)4)22(16-20)39-24(33)19-28(5,6)7/h12-13,16H,11,14-15,17-19,31H2,1-10H3/t30-/m1/s1
InChIKeyLONKQQSMENWRMZ-SSEXGKCCSA-N
XLogP5.15
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 66944833
[4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 66944056
[4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66942670
[(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate
CID 66942551
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66946055
methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951
[4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
CID 66945506
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-di(butanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66944289
[(3S)-3-amino-3-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3-methylpentanoate
CID 66943676
methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
CID 66943425
methyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91600244

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate?
The IUPAC name of [(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate (CID 66945269) is [(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate?
The canonical SMILES for [(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC[C@@](N)(Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)C(=O)OC.
What is the InChIKey of [(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate?
The InChIKey is LONKQQSMENWRMZ-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H47NO8/c1-11-29(8,9)25(34)37-15-14-30(31,26(35)36-10)17-20-12-13-21(38-23(32)18-27(2,3)4)22(16-20)39-24(33)19-28(5,6)7/h12-13,16H,11,14-15,17-19,31H2,1-10H3/t30-/m1/s1.
What are the key properties of [(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate?
[(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate has a molecular weight of 549.71 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 66945269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).