[(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate

C25H35NO8 — CID 66946513

IUPAC[(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate
SMILESCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C2CCCCC2)cc1OC(=O)CC
InChIInChI=1S/C25H35NO8/c1-4-22(27)33-20-12-11-17(14-21(20)34-23(28)5-2)13-19(26)25(30)32-16(3)15-31-24(29)18-9-7-6-8-10-18/h11-12,14,16,18-19H,4-10,13,15,26H2,1-3H3/t16-,19-/m0/s1
InChIKeyYOTDDZXZZRMHFO-LPHOPBHVSA-N
MW477.55 g/mol
LogP3.24
Rot. Bonds11

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

[(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate (PubChem CID 66946513) has the molecular formula C25H35NO8 and a molecular weight of 477.55 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate
PubChem CID66946513
Molecular FormulaC25H35NO8
Molecular Weight477.55 g/mol
Exact Mass477.24
IUPAC Name[(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate
SMILESCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C2CCCCC2)cc1OC(=O)CC
InChIInChI=1S/C25H35NO8/c1-4-22(27)33-20-12-11-17(14-21(20)34-23(28)5-2)13-19(26)25(30)32-16(3)15-31-24(29)18-9-7-6-8-10-18/h11-12,14,16,18-19H,4-10,13,15,26H2,1-3H3/t16-,19-/m0/s1
InChIKeyYOTDDZXZZRMHFO-LPHOPBHVSA-N
XLogP3.24
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate
CID 66947157
2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate
CID 66945623
2-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl cyclohexanecarboxylate
CID 66946417
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
CID 91440886
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate
CID 90907520
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
CID 91071755
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
CID 66949194
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
CID 66951651
[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90710729
3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate
CID 66951081
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91490143
[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 66946506

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate?
The IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate (CID 66946513) is [(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate.
What is the SMILES notation for [(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate?
The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate is CCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C2CCCCC2)cc1OC(=O)CC.
What is the InChIKey of [(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate?
The InChIKey is YOTDDZXZZRMHFO-LPHOPBHVSA-N. The full InChI is InChI=1S/C25H35NO8/c1-4-22(27)33-20-12-11-17(14-21(20)34-23(28)5-2)13-19(26)25(30)32-16(3)15-31-24(29)18-9-7-6-8-10-18/h11-12,14,16,18-19H,4-10,13,15,26H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate?
[(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate has a molecular weight of 477.55 g/mol, XLogP of 3.24, 11 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(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate is sourced from PubChem (CID 66946513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).