[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate

C24H35NO11 — CID 91574935

IUPAC[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
SMILESCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OCCC)cc1OC(=O)OCCC
InChIInChI=1S/C24H35NO11/c1-5-10-30-22(27)34-16(4)15-33-21(26)18(25)13-17-8-9-19(35-23(28)31-11-6-2)20(14-17)36-24(29)32-12-7-3/h8-9,14,16,18H,5-7,10-13,15,25H2,1-4H3/t16-,18-/m0/s1
InChIKeyYGTBEYCBGNFBPX-WMZOPIPTSA-N
MW513.54 g/mol
LogP3.90
Rot. Bonds14

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

[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate (PubChem CID 91574935) has the molecular formula C24H35NO11 and a molecular weight of 513.54 g/mol. Its IUPAC name is [(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Name[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
PubChem CID91574935
Molecular FormulaC24H35NO11
Molecular Weight513.54 g/mol
Exact Mass513.22
IUPAC Name[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
SMILESCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OCCC)cc1OC(=O)OCCC
InChIInChI=1S/C24H35NO11/c1-5-10-30-22(27)34-16(4)15-33-21(26)18(25)13-17-8-9-19(35-23(28)31-11-6-2)20(14-17)36-24(29)32-12-7-3/h8-9,14,16,18H,5-7,10-13,15,25H2,1-4H3/t16-,18-/m0/s1
InChIKeyYGTBEYCBGNFBPX-WMZOPIPTSA-N
XLogP3.90
TPSA158.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 53.90
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-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
CID 91381284
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylpropanoate
CID 90832837
[(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
CID 91045691
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
CID 91174178
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
CID 91536820
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate
CID 90876282
[(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 91454519
[(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
CID 90893801
[(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 90782943
[(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
CID 90844764
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 90699325
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate
CID 91315934

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate?
The IUPAC name of [(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate (CID 91574935) is [(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for [(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for [(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate is CCCOC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OCCC)cc1OC(=O)OCCC.
What is the InChIKey of [(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate?
The InChIKey is YGTBEYCBGNFBPX-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H35NO11/c1-5-10-30-22(27)34-16(4)15-33-21(26)18(25)13-17-8-9-19(35-23(28)31-11-6-2)20(14-17)36-24(29)32-12-7-3/h8-9,14,16,18H,5-7,10-13,15,25H2,1-4H3/t16-,18-/m0/s1.
What are the key properties of [(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate?
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate has a molecular weight of 513.54 g/mol, XLogP of 3.90, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91574935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).