methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate

C31H49NO11 — CID 66951673

IUPACmethyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)NCC(C)OC(=O)OCCC(C)C
InChIInChI=1S/C31H49NO11/c1-18(2)13-14-38-29(34)39-21(7)17-32-25(28(33)37-10)15-24-11-12-26(42-30(35)40-22(8)19(3)4)27(16-24)43-31(36)41-23(9)20(5)6/h11-12,16,18-23,25,32H,13-15,17H2,1-10H3/t21?,22?,23?,25-/m0/s1
InChIKeyBSYZTEKOQFIOPA-RIFKOICESA-N
MW611.73 g/mol
LogP6.07
Rot. Bonds16

About methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate

methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate (PubChem CID 66951673) has the molecular formula C31H49NO11 and a molecular weight of 611.73 g/mol. Its IUPAC name is methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate
PubChem CID66951673
Molecular FormulaC31H49NO11
Molecular Weight611.73 g/mol
Exact Mass611.33
IUPAC Namemethyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)NCC(C)OC(=O)OCCC(C)C
InChIInChI=1S/C31H49NO11/c1-18(2)13-14-38-29(34)39-21(7)17-32-25(28(33)37-10)15-24-11-12-26(42-30(35)40-22(8)19(3)4)27(16-24)43-31(36)41-23(9)20(5)6/h11-12,16,18-23,25,32H,13-15,17H2,1-10H3/t21?,22?,23?,25-/m0/s1
InChIKeyBSYZTEKOQFIOPA-RIFKOICESA-N
XLogP6.07
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.73
LogP ≤ 56.07
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

methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate
CID 66948525
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949211
methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66950653
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
CID 66948227
1-[[(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66951238
(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66948941
1-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate
CID 66951919
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66946031
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate
CID 66948516
methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66950685
2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66943559
[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate
CID 66951638

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate?
The IUPAC name of methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate (CID 66951673) is methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate is COC(=O)[C@H](Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)NCC(C)OC(=O)OCCC(C)C.
What is the InChIKey of methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate?
The InChIKey is BSYZTEKOQFIOPA-RIFKOICESA-N. The full InChI is InChI=1S/C31H49NO11/c1-18(2)13-14-38-29(34)39-21(7)17-32-25(28(33)37-10)15-24-11-12-26(42-30(35)40-22(8)19(3)4)27(16-24)43-31(36)41-23(9)20(5)6/h11-12,16,18-23,25,32H,13-15,17H2,1-10H3/t21?,22?,23?,25-/m0/s1.
What are the key properties of methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate?
methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate has a molecular weight of 611.73 g/mol, XLogP of 6.07, 16 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(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate is sourced from PubChem (CID 66951673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).