[(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate

C25H37NO8 — CID 91235388

IUPAC[(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate
SMILESCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C(C)(C)C)cc1OC(=O)CCC
InChIInChI=1S/C25H37NO8/c1-7-9-21(27)33-19-12-11-17(14-20(19)34-22(28)10-8-2)13-18(26)23(29)32-16(3)15-31-24(30)25(4,5)6/h11-12,14,16,18H,7-10,13,15,26H2,1-6H3/t16-,18-/m0/s1
InChIKeyKUEYLJUPEUHXNW-WMZOPIPTSA-N
MW479.57 g/mol
LogP3.49
Rot. Bonds12

About [(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate

[(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate (PubChem CID 91235388) has the molecular formula C25H37NO8 and a molecular weight of 479.57 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate
PubChem CID91235388
Molecular FormulaC25H37NO8
Molecular Weight479.57 g/mol
Exact Mass479.25
IUPAC Name[(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate
SMILESCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C(C)(C)C)cc1OC(=O)CCC
InChIInChI=1S/C25H37NO8/c1-7-9-21(27)33-19-12-11-17(14-20(19)34-22(28)10-8-2)13-18(26)23(29)32-16(3)15-31-24(30)25(4,5)6/h11-12,14,16,18H,7-10,13,15,26H2,1-6H3/t16-,18-/m0/s1
InChIKeyKUEYLJUPEUHXNW-WMZOPIPTSA-N
XLogP3.49
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.49
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
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
CID 91479406
[(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-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
CID 91074299
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propoxycarbonyloxypropan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 90684608
[4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
CID 66945604
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91490143
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate
CID 90937925
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylpropanoate
CID 90832837
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate
CID 91246591
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate
CID 25065635
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 3,3-dimethylbutanoate
CID 91139064

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate (CID 91235388) is [(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate is CCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C(C)(C)C)cc1OC(=O)CCC.
What is the InChIKey of [(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate?
The InChIKey is KUEYLJUPEUHXNW-WMZOPIPTSA-N. The full InChI is InChI=1S/C25H37NO8/c1-7-9-21(27)33-19-12-11-17(14-20(19)34-22(28)10-8-2)13-18(26)23(29)32-16(3)15-31-24(30)25(4,5)6/h11-12,14,16,18H,7-10,13,15,26H2,1-6H3/t16-,18-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate?
[(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate has a molecular weight of 479.57 g/mol, XLogP of 3.49, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 91235388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).