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

C31H49NO11 — CID 66948525

IUPACmethyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate
SMILESCCCCCOC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)C(=O)OC
InChIInChI=1S/C31H49NO11/c1-10-11-12-15-38-29(34)39-21(6)18-32-25(28(33)37-9)16-24-13-14-26(42-30(35)40-22(7)19(2)3)27(17-24)43-31(36)41-23(8)20(4)5/h13-14,17,19-23,25,32H,10-12,15-16,18H2,1-9H3/t21?,22?,23?,25-/m0/s1
InChIKeyQTNKWXNXMRRKLI-RIFKOICESA-N
MW611.73 g/mol
LogP6.21
Rot. Bonds17

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

methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate (PubChem CID 66948525) 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-pentoxycarbonyloxypropylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate
PubChem CID66948525
Molecular FormulaC31H49NO11
Molecular Weight611.73 g/mol
Exact Mass611.33
IUPAC Namemethyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate
SMILESCCCCCOC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)C(=O)OC
InChIInChI=1S/C31H49NO11/c1-10-11-12-15-38-29(34)39-21(6)18-32-25(28(33)37-9)16-24-13-14-26(42-30(35)40-22(7)19(2)3)27(17-24)43-31(36)41-23(8)20(4)5/h13-14,17,19-23,25,32H,10-12,15-16,18H2,1-9H3/t21?,22?,23?,25-/m0/s1
InChIKeyQTNKWXNXMRRKLI-RIFKOICESA-N
XLogP6.21
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.73
LogP ≤ 56.21
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(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate
CID 66951673
[2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate
CID 66949690
methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66950653
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate
CID 66948516
(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66949236
methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66950685
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-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid
CID 66948133
1-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate
CID 66951919
[4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66952202
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66943559

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate?
The IUPAC name of methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate (CID 66948525) is methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate is CCCCCOC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate?
The InChIKey is QTNKWXNXMRRKLI-RIFKOICESA-N. The full InChI is InChI=1S/C31H49NO11/c1-10-11-12-15-38-29(34)39-21(6)18-32-25(28(33)37-9)16-24-13-14-26(42-30(35)40-22(7)19(2)3)27(17-24)43-31(36)41-23(8)20(4)5/h13-14,17,19-23,25,32H,10-12,15-16,18H2,1-9H3/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-pentoxycarbonyloxypropylamino)propanoate?
methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate has a molecular weight of 611.73 g/mol, XLogP of 6.21, 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(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate is sourced from PubChem (CID 66948525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).