methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate

C22H31NO9 — CID 66942814

IUPACmethyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate
SMILESCCCCCOC(=O)OCCN[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC
InChIInChI=1S/C22H31NO9/c1-5-6-7-11-29-22(27)30-12-10-23-18(21(26)28-4)13-17-8-9-19(31-15(2)24)20(14-17)32-16(3)25/h8-9,14,18,23H,5-7,10-13H2,1-4H3/t18-/m0/s1
InChIKeyBKUZIFYQWKSZES-SFHVURJKSA-N
MW453.49 g/mol
LogP2.55
Rot. Bonds13

About methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate

methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate (PubChem CID 66942814) has the molecular formula C22H31NO9 and a molecular weight of 453.49 g/mol. Its IUPAC name is methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate
PubChem CID66942814
Molecular FormulaC22H31NO9
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Namemethyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate
SMILESCCCCCOC(=O)OCCN[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC
InChIInChI=1S/C22H31NO9/c1-5-6-7-11-29-22(27)30-12-10-23-18(21(26)28-4)13-17-8-9-19(31-15(2)24)20(14-17)32-16(3)25/h8-9,14,18,23H,5-7,10-13H2,1-4H3/t18-/m0/s1
InChIKeyBKUZIFYQWKSZES-SFHVURJKSA-N
XLogP2.55
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate
CID 66949691
methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate
CID 66946652
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-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66945758
methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66950597
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945083
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(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66947946
methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66948160
[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(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate
CID 66948525
2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate
CID 66944557

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate?
The IUPAC name of methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate (CID 66942814) is methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate is CCCCCOC(=O)OCCN[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate?
The InChIKey is BKUZIFYQWKSZES-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31NO9/c1-5-6-7-11-29-22(27)30-12-10-23-18(21(26)28-4)13-17-8-9-19(31-15(2)24)20(14-17)32-16(3)25/h8-9,14,18,23H,5-7,10-13H2,1-4H3/t18-/m0/s1.
What are the key properties of methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate?
methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate has a molecular weight of 453.49 g/mol, XLogP of 2.55, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate is sourced from PubChem (CID 66942814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).