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

C28H43NO11 — CID 91454519

IUPAC[(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
SMILESCCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OCCC)cc1OC(=O)OCCCCC
InChIInChI=1S/C28H43NO11/c1-5-8-10-15-35-27(32)39-23-13-12-21(18-24(23)40-28(33)36-16-11-9-6-2)17-22(29)25(30)38-20(4)19-37-26(31)34-14-7-3/h12-13,18,20,22H,5-11,14-17,19,29H2,1-4H3/t20-,22-/m0/s1
InChIKeyIGXPNWMQXHPPTJ-UNMCSNQZSA-N
MW569.65 g/mol
LogP5.46
Rot. Bonds18

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

[(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate (PubChem CID 91454519) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is [(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Name[(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
PubChem CID91454519
Molecular FormulaC28H43NO11
Molecular Weight569.65 g/mol
Exact Mass569.28
IUPAC Name[(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
SMILESCCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OCCC)cc1OC(=O)OCCCCC
InChIInChI=1S/C28H43NO11/c1-5-8-10-15-35-27(32)39-23-13-12-21(18-24(23)40-28(33)36-16-11-9-6-2)17-22(29)25(30)38-20(4)19-37-26(31)34-14-7-3/h12-13,18,20,22H,5-11,14-17,19,29H2,1-4H3/t20-,22-/m0/s1
InChIKeyIGXPNWMQXHPPTJ-UNMCSNQZSA-N
XLogP5.46
TPSA158.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 90908921
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-pentoxycarbonyloxypropan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91371308
[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 66944494
[(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
CID 91045691
[4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 66947431
[(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91367679
[(2S,3S)-3-pentoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 90773053
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate
CID 90735004
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 91574935
[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-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride
CID 25066887
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate
CID 90796461

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate?
The IUPAC name of [(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate (CID 91454519) is [(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for [(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for [(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate is CCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OCCC)cc1OC(=O)OCCCCC.
What is the InChIKey of [(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate?
The InChIKey is IGXPNWMQXHPPTJ-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H43NO11/c1-5-8-10-15-35-27(32)39-23-13-12-21(18-24(23)40-28(33)36-16-11-9-6-2)17-22(29)25(30)38-20(4)19-37-26(31)34-14-7-3/h12-13,18,20,22H,5-11,14-17,19,29H2,1-4H3/t20-,22-/m0/s1.
What are the key properties of [(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate?
[(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate has a molecular weight of 569.65 g/mol, XLogP of 5.46, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91454519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).