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

C30H47NO11 — CID 66946652

IUPACmethyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate
SMILESCCCCCOC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)C(=O)OC
InChIInChI=1S/C30H47NO11/c1-9-12-13-17-37-26(33)38-18-16-31-22(25(32)36-8)19-21-14-15-23(39-27(34)41-29(4,5)10-2)24(20-21)40-28(35)42-30(6,7)11-3/h14-15,20,22,31H,9-13,16-19H2,1-8H3/t22-/m0/s1
InChIKeyRHEOVJQOTFBQJA-QFIPXVFZSA-N
MW597.70 g/mol
LogP6.11
Rot. Bonds17

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

methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate (PubChem CID 66946652) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate
PubChem CID66946652
Molecular FormulaC30H47NO11
Molecular Weight597.70 g/mol
Exact Mass597.31
IUPAC Namemethyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate
SMILESCCCCCOC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)C(=O)OC
InChIInChI=1S/C30H47NO11/c1-9-12-13-17-37-26(33)38-18-16-31-22(25(32)36-8)19-21-14-15-23(39-27(34)41-29(4,5)10-2)24(20-21)40-28(35)42-30(6,7)11-3/h14-15,20,22,31H,9-13,16-19H2,1-8H3/t22-/m0/s1
InChIKeyRHEOVJQOTFBQJA-QFIPXVFZSA-N
XLogP6.11
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 56.11
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-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate
CID 66942814
2-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate
CID 66945840
methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate
CID 66949691
2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
CID 66948256
2-[[(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate
CID 66944848
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate
CID 66945051
methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66950597
2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66945197
2-[[(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate
CID 66946270
[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(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66952056
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945083

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate?
The IUPAC name of methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate (CID 66946652) is methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate is CCCCCOC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate?
The InChIKey is RHEOVJQOTFBQJA-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H47NO11/c1-9-12-13-17-37-26(33)38-18-16-31-22(25(32)36-8)19-21-14-15-23(39-27(34)41-29(4,5)10-2)24(20-21)40-28(35)42-30(6,7)11-3/h14-15,20,22,31H,9-13,16-19H2,1-8H3/t22-/m0/s1.
What are the key properties of methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate?
methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate has a molecular weight of 597.70 g/mol, XLogP of 6.11, 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(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate is sourced from PubChem (CID 66946652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).