(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid

C23H33NO11 — CID 66945893

IUPAC(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
SMILESCCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C23H33NO11/c1-5-10-31-22(28)34-18-9-8-16(13-19(18)35-23(29)32-11-6-2)12-17(20(25)26)24-14-15(4)33-21(27)30-7-3/h8-9,13,15,17,24H,5-7,10-12,14H2,1-4H3,(H,25,26)/t15?,17-/m0/s1
InChIKeyDSODIRCRYFICKT-LWKPJOBUSA-N
MW499.51 g/mol
LogP3.68
Rot. Bonds14

About (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid

(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid (PubChem CID 66945893) has the molecular formula C23H33NO11 and a molecular weight of 499.51 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
PubChem CID66945893
Molecular FormulaC23H33NO11
Molecular Weight499.51 g/mol
Exact Mass499.21
IUPAC Name(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
SMILESCCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C23H33NO11/c1-5-10-31-22(28)34-18-9-8-16(13-19(18)35-23(29)32-11-6-2)12-17(20(25)26)24-14-15(4)33-21(27)30-7-3/h8-9,13,15,17,24H,5-7,10-12,14H2,1-4H3,(H,25,26)/t15?,17-/m0/s1
InChIKeyDSODIRCRYFICKT-LWKPJOBUSA-N
XLogP3.68
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949320
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66946137
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66948060
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947967
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid
CID 66948133
(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66945891
(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66949236
(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66948941
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949211
methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66950685
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid
CID 66944148

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid (CID 66945893) is (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid is CCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC)C(=O)O)cc1OC(=O)OCCC.
What is the InChIKey of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid?
The InChIKey is DSODIRCRYFICKT-LWKPJOBUSA-N. The full InChI is InChI=1S/C23H33NO11/c1-5-10-31-22(28)34-18-9-8-16(13-19(18)35-23(29)32-11-6-2)12-17(20(25)26)24-14-15(4)33-21(27)30-7-3/h8-9,13,15,17,24H,5-7,10-12,14H2,1-4H3,(H,25,26)/t15?,17-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid?
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid has a molecular weight of 499.51 g/mol, XLogP of 3.68, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid is sourced from PubChem (CID 66945893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).