[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate

C30H47NO8 — CID 90892284

IUPAC[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1
InChIInChI=1S/C30H47NO8/c1-11-30(9,10)29(35)37-19(6)16-36-28(34)23(31)14-22-12-13-24(38-26(32)20(7)17(2)3)25(15-22)39-27(33)21(8)18(4)5/h12-13,15,17-21,23H,11,14,16,31H2,1-10H3/t19-,20?,21?,23-/m0/s1
InChIKeyCUSVYJRPPRGAIE-XLLVLBFCSA-N
MW549.71 g/mol
LogP4.86
Rot. Bonds14

About [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate (PubChem CID 90892284) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate
PubChem CID90892284
Molecular FormulaC30H47NO8
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1
InChIInChI=1S/C30H47NO8/c1-11-30(9,10)29(35)37-19(6)16-36-28(34)23(31)14-22-12-13-24(38-26(32)20(7)17(2)3)25(15-22)39-27(33)21(8)18(4)5/h12-13,15,17-21,23H,11,14,16,31H2,1-10H3/t19-,20?,21?,23-/m0/s1
InChIKeyCUSVYJRPPRGAIE-XLLVLBFCSA-N
XLogP4.86
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.71
LogP ≤ 54.86
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

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate
CID 90876282
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate
CID 90937925
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
CID 91167511
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propan-2-yloxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 91169478
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate
CID 90868086
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 90699325
[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 91462946
[4-[(2S)-2-amino-3-[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 91200098
[(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate
CID 90950197
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylpropanoate
CID 90832837
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate
CID 91384112
[4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 91018229

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate (CID 90892284) is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1.
What is the InChIKey of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is CUSVYJRPPRGAIE-XLLVLBFCSA-N. The full InChI is InChI=1S/C30H47NO8/c1-11-30(9,10)29(35)37-19(6)16-36-28(34)23(31)14-22-12-13-24(38-26(32)20(7)17(2)3)25(15-22)39-27(33)21(8)18(4)5/h12-13,15,17-21,23H,11,14,16,31H2,1-10H3/t19-,20?,21?,23-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate?
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 549.71 g/mol, XLogP of 4.86, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 90892284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).