[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate

C24H35NO8 — CID 91479406

IUPAC[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
SMILESCCCC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)C(C)C)cc1OC(=O)CCC
InChIInChI=1S/C24H35NO8/c1-6-8-21(26)32-19-11-10-17(13-20(19)33-22(27)9-7-2)12-18(25)24(29)30-14-16(5)31-23(28)15(3)4/h10-11,13,15-16,18H,6-9,12,14,25H2,1-5H3/t16-,18-/m0/s1
InChIKeyOFYPFNRBHLZRID-WMZOPIPTSA-N
MW465.54 g/mol
LogP3.10
Rot. Bonds13

About [4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate

[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate (PubChem CID 91479406) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
PubChem CID91479406
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Name[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
SMILESCCCC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)C(C)C)cc1OC(=O)CCC
InChIInChI=1S/C24H35NO8/c1-6-8-21(26)32-19-11-10-17(13-20(19)33-22(27)9-7-2)12-18(25)24(29)30-14-16(5)31-23(28)15(3)4/h10-11,13,15-16,18H,6-9,12,14,25H2,1-5H3/t16-,18-/m0/s1
InChIKeyOFYPFNRBHLZRID-WMZOPIPTSA-N
XLogP3.10
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.10
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)-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(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate
CID 91315934
[4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
CID 91074299
[(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate
CID 91235388
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate
CID 91025877
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propanoyloxypropoxy]propyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90693973
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate
CID 91255623
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate
CID 91353554
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91490143
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
CID 91174178
[(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] butanoate
CID 90840429
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
CID 91201226

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate?
The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate (CID 91479406) is [4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate.
What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate?
The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate is CCCC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)C(C)C)cc1OC(=O)CCC.
What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate?
The InChIKey is OFYPFNRBHLZRID-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H35NO8/c1-6-8-21(26)32-19-11-10-17(13-20(19)33-22(27)9-7-2)12-18(25)24(29)30-14-16(5)31-23(28)15(3)4/h10-11,13,15-16,18H,6-9,12,14,25H2,1-5H3/t16-,18-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate?
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate has a molecular weight of 465.54 g/mol, XLogP of 3.10, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate is sourced from PubChem (CID 91479406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).