[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate

C27H39NO11 — CID 66946506

IUPAC[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
SMILESCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OC2CCCCC2)cc1OC(=O)OCCC
InChIInChI=1S/C27H39NO11/c1-4-13-33-25(30)38-22-12-11-19(16-23(22)39-26(31)34-14-5-2)15-21(28)24(29)36-18(3)17-35-27(32)37-20-9-7-6-8-10-20/h11-12,16,18,20-21H,4-10,13-15,17,28H2,1-3H3/t18-,21-/m0/s1
InChIKeyLFBCRNYRPIYXLI-RXVVDRJESA-N
MW553.61 g/mol
LogP4.82
Rot. Bonds13

About [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate

[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate (PubChem CID 66946506) has the molecular formula C27H39NO11 and a molecular weight of 553.61 g/mol. Its IUPAC name is [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Name[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
PubChem CID66946506
Molecular FormulaC27H39NO11
Molecular Weight553.61 g/mol
Exact Mass553.25
IUPAC Name[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
SMILESCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OC2CCCCC2)cc1OC(=O)OCCC
InChIInChI=1S/C27H39NO11/c1-4-13-33-25(30)38-22-12-11-19(16-23(22)39-26(31)34-14-5-2)15-21(28)24(29)36-18(3)17-35-27(32)37-20-9-7-6-8-10-20/h11-12,16,18,20-21H,4-10,13-15,17,28H2,1-3H3/t18-,21-/m0/s1
InChIKeyLFBCRNYRPIYXLI-RXVVDRJESA-N
XLogP4.82
TPSA158.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90710729
[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 66943841
[4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
CID 66944783
[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 91533054
[(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 91454519
[(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate
CID 91581314
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 91574935
[4-[(2S)-2-amino-3-[(2S)-2-cyclohexyloxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 91297264
[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 90908921
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
CID 91381284
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propoxycarbonyloxypropan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 90684608
[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 66944494

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate?
The IUPAC name of [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate (CID 66946506) is [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate is CCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OC2CCCCC2)cc1OC(=O)OCCC.
What is the InChIKey of [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate?
The InChIKey is LFBCRNYRPIYXLI-RXVVDRJESA-N. The full InChI is InChI=1S/C27H39NO11/c1-4-13-33-25(30)38-22-12-11-19(16-23(22)39-26(31)34-14-5-2)15-21(28)24(29)36-18(3)17-35-27(32)37-20-9-7-6-8-10-20/h11-12,16,18,20-21H,4-10,13-15,17,28H2,1-3H3/t18-,21-/m0/s1.
What are the key properties of [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate?
[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate has a molecular weight of 553.61 g/mol, XLogP of 4.82, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 66946506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).