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

C24H35NO11 — CID 66944313

IUPAC(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
SMILESCCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCCC)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C24H35NO11/c1-5-10-31-22(28)34-16(4)15-25-18(21(26)27)13-17-8-9-19(35-23(29)32-11-6-2)20(14-17)36-24(30)33-12-7-3/h8-9,14,16,18,25H,5-7,10-13,15H2,1-4H3,(H,26,27)/t16?,18-/m0/s1
InChIKeyKTRXJWJWYYPUAO-DAFXYXGESA-N
MW513.54 g/mol
LogP4.07
Rot. Bonds15

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

(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid (PubChem CID 66944313) has the molecular formula C24H35NO11 and a molecular weight of 513.54 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
PubChem CID66944313
Molecular FormulaC24H35NO11
Molecular Weight513.54 g/mol
Exact Mass513.22
IUPAC Name(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
SMILESCCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCCC)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C24H35NO11/c1-5-10-31-22(28)34-16(4)15-25-18(21(26)27)13-17-8-9-19(35-23(29)32-11-6-2)20(14-17)36-24(30)33-12-7-3/h8-9,14,16,18,25H,5-7,10-13,15H2,1-4H3,(H,26,27)/t16?,18-/m0/s1
InChIKeyKTRXJWJWYYPUAO-DAFXYXGESA-N
XLogP4.07
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 54.07
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-ethoxycarbonyloxypropylamino)propanoic acid
CID 66945893
(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-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(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
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66948060
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
1-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate
CID 66951919

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid (CID 66944313) is (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid is CCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCCC)C(=O)O)cc1OC(=O)OCCC.
What is the InChIKey of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid?
The InChIKey is KTRXJWJWYYPUAO-DAFXYXGESA-N. The full InChI is InChI=1S/C24H35NO11/c1-5-10-31-22(28)34-16(4)15-25-18(21(26)27)13-17-8-9-19(35-23(29)32-11-6-2)20(14-17)36-24(30)33-12-7-3/h8-9,14,16,18,25H,5-7,10-13,15H2,1-4H3,(H,26,27)/t16?,18-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid?
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid has a molecular weight of 513.54 g/mol, XLogP of 4.07, 15 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-propoxycarbonyloxypropylamino)propanoic acid is sourced from PubChem (CID 66944313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).