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

C30H47NO11 — CID 66949691

IUPACmethyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate
SMILESCCCCCOC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)C(=O)OC
InChIInChI=1S/C30H47NO11/c1-7-8-9-15-37-28(33)40-18-14-31-24(27(32)36-6)19-23-10-11-25(41-29(34)38-16-12-21(2)3)26(20-23)42-30(35)39-17-13-22(4)5/h10-11,20-22,24,31H,7-9,12-19H2,1-6H3/t24-/m0/s1
InChIKeyBMDUFFOXUYZQJF-DEOSSOPVSA-N
MW597.70 g/mol
LogP5.83
Rot. Bonds19

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

methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate (PubChem CID 66949691) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate
PubChem CID66949691
Molecular FormulaC30H47NO11
Molecular Weight597.70 g/mol
Exact Mass597.31
IUPAC Namemethyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate
SMILESCCCCCOC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)C(=O)OC
InChIInChI=1S/C30H47NO11/c1-7-8-9-15-37-28(33)40-18-14-31-24(27(32)36-6)19-23-10-11-25(41-29(34)38-16-12-21(2)3)26(20-23)42-30(35)39-17-13-22(4)5/h10-11,20-22,24,31H,7-9,12-19H2,1-6H3/t24-/m0/s1
InChIKeyBMDUFFOXUYZQJF-DEOSSOPVSA-N
XLogP5.83
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 55.83
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-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66948160
methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate
CID 66942814
2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
CID 66948256
methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate
CID 66946652
2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66945197
methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66950597
methyl (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66947946
2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate
CID 66944557
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945083
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(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(2-pentan-2-yloxycarbonyloxyethylamino)propanoate
CID 66946480
methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66950653

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate?
The IUPAC name of methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate (CID 66949691) is methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate is CCCCCOC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate?
The InChIKey is BMDUFFOXUYZQJF-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H47NO11/c1-7-8-9-15-37-28(33)40-18-14-31-24(27(32)36-6)19-23-10-11-25(41-29(34)38-16-12-21(2)3)26(20-23)42-30(35)39-17-13-22(4)5/h10-11,20-22,24,31H,7-9,12-19H2,1-6H3/t24-/m0/s1.
What are the key properties of methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate?
methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate has a molecular weight of 597.70 g/mol, XLogP of 5.83, 19 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-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate is sourced from PubChem (CID 66949691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).