[(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate

C28H43NO11 — CID 90844764

IUPAC[(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
SMILESCC(C)CCOC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC(C)C)cc1OC(=O)OCCC(C)C
InChIInChI=1S/C28H43NO11/c1-17(2)10-12-34-26(31)39-23-9-8-21(15-24(23)40-27(32)35-13-11-18(3)4)14-22(29)25(30)36-16-20(7)38-28(33)37-19(5)6/h8-9,15,17-20,22H,10-14,16,29H2,1-7H3/t20-,22-/m0/s1
InChIKeyCNXPUVFVWIOIFF-UNMCSNQZSA-N
MW569.65 g/mol
LogP5.17
Rot. Bonds15

About [(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate

[(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate (PubChem CID 90844764) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is [(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Name[(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
PubChem CID90844764
Molecular FormulaC28H43NO11
Molecular Weight569.65 g/mol
Exact Mass569.28
IUPAC Name[(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
SMILESCC(C)CCOC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC(C)C)cc1OC(=O)OCCC(C)C
InChIInChI=1S/C28H43NO11/c1-17(2)10-12-34-26(31)39-23-9-8-21(15-24(23)40-27(32)35-13-11-18(3)4)14-22(29)25(30)36-16-20(7)38-28(33)37-19(5)6/h8-9,15,17-20,22H,10-14,16,29H2,1-7H3/t20-,22-/m0/s1
InChIKeyCNXPUVFVWIOIFF-UNMCSNQZSA-N
XLogP5.17
TPSA158.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.17
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)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
CID 91073355
[4-[(2S)-2-amino-3-[(2S)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 91494833
[(2S)-2-butan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91362159
[(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91070250
[(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91093847
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 91574935
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propan-2-yloxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 91169478
[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 91568772
[(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
CID 91045691
[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
CID 90798955
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
CID 91381284
[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 91331790

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate?
The IUPAC name of [(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate (CID 90844764) is [(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for [(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for [(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate is CC(C)CCOC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC(C)C)cc1OC(=O)OCCC(C)C.
What is the InChIKey of [(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate?
The InChIKey is CNXPUVFVWIOIFF-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H43NO11/c1-17(2)10-12-34-26(31)39-23-9-8-21(15-24(23)40-27(32)35-13-11-18(3)4)14-22(29)25(30)36-16-20(7)38-28(33)37-19(5)6/h8-9,15,17-20,22H,10-14,16,29H2,1-7H3/t20-,22-/m0/s1.
What are the key properties of [(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate?
[(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate has a molecular weight of 569.65 g/mol, XLogP of 5.17, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 90844764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).