methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate

C28H43NO11 — CID 66950653

IUPACmethyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
SMILESCCCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)C)C(=O)OC)cc1OC(=O)OCCCC
InChIInChI=1S/C28H43NO11/c1-7-9-13-35-26(31)39-23-12-11-21(16-24(23)40-27(32)36-14-10-8-2)15-22(25(30)34-6)29-17-20(5)38-28(33)37-18-19(3)4/h11-12,16,19-20,22,29H,7-10,13-15,17-18H2,1-6H3/t20?,22-/m0/s1
InChIKeyHRWNKXSUOIRDAH-IAXKEJLGSA-N
MW569.65 g/mol
LogP5.19
Rot. Bonds17

About methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate

methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate (PubChem CID 66950653) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
PubChem CID66950653
Molecular FormulaC28H43NO11
Molecular Weight569.65 g/mol
Exact Mass569.28
IUPAC Namemethyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
SMILESCCCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)C)C(=O)OC)cc1OC(=O)OCCCC
InChIInChI=1S/C28H43NO11/c1-7-9-13-35-26(31)39-23-12-11-21(16-24(23)40-27(32)36-14-10-8-2)15-22(25(30)34-6)29-17-20(5)38-28(33)37-18-19(3)4/h11-12,16,19-20,22,29H,7-10,13-15,17-18H2,1-6H3/t20?,22-/m0/s1
InChIKeyHRWNKXSUOIRDAH-IAXKEJLGSA-N
XLogP5.19
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.19
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

methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66949824
methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate
CID 66948525
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate
CID 66948516
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66946031
methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66952056
[2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate
CID 66949690
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947967
[4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66952202
[2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate
CID 66951131
methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66950685
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943798
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid
CID 66948133

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate?
The IUPAC name of methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate (CID 66950653) is methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate is CCCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)C)C(=O)OC)cc1OC(=O)OCCCC.
What is the InChIKey of methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate?
The InChIKey is HRWNKXSUOIRDAH-IAXKEJLGSA-N. The full InChI is InChI=1S/C28H43NO11/c1-7-9-13-35-26(31)39-23-12-11-21(16-24(23)40-27(32)36-14-10-8-2)15-22(25(30)34-6)29-17-20(5)38-28(33)37-18-19(3)4/h11-12,16,19-20,22,29H,7-10,13-15,17-18H2,1-6H3/t20?,22-/m0/s1.
What are the key properties of methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate?
methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate has a molecular weight of 569.65 g/mol, XLogP of 5.19, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate is sourced from PubChem (CID 66950653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).