methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate

C21H29NO8 — CID 66946055

IUPACmethyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
SMILESCCC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)CC)c(OC(=O)CC)c1)C(=O)OC
InChIInChI=1S/C21H29NO8/c1-5-17(23)28-11-10-21(22,20(26)27-4)13-14-8-9-15(29-18(24)6-2)16(12-14)30-19(25)7-3/h8-9,12H,5-7,10-11,13,22H2,1-4H3/t21-/m1/s1
InChIKeyGBBVGTUORHZVHW-OAQYLSRUSA-N
MW423.46 g/mol
LogP2.07
Rot. Bonds11

About methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate

methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate (PubChem CID 66946055) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
PubChem CID66946055
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Namemethyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
SMILESCCC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)CC)c(OC(=O)CC)c1)C(=O)OC
InChIInChI=1S/C21H29NO8/c1-5-17(23)28-11-10-21(22,20(26)27-4)13-14-8-9-15(29-18(24)6-2)16(12-14)30-19(25)7-3/h8-9,12H,5-7,10-11,13,22H2,1-4H3/t21-/m1/s1
InChIKeyGBBVGTUORHZVHW-OAQYLSRUSA-N
XLogP2.07
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.07
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(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951
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
[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-(2-methylbutanoyloxy)butyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 66944910
[4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate
CID 77204452
methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate
CID 66945037
[(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate
CID 66945269
[4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66942670
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66945328
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 methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate?
The IUPAC name of methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate (CID 66946055) is methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate is CCC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)CC)c(OC(=O)CC)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate?
The InChIKey is GBBVGTUORHZVHW-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H29NO8/c1-5-17(23)28-11-10-21(22,20(26)27-4)13-14-8-9-15(29-18(24)6-2)16(12-14)30-19(25)7-3/h8-9,12H,5-7,10-11,13,22H2,1-4H3/t21-/m1/s1.
What are the key properties of methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate?
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate has a molecular weight of 423.46 g/mol, XLogP of 2.07, 11 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-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate is sourced from PubChem (CID 66946055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).