2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate

C26H35NO12 — CID 156622361

IUPAC2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate
SMILESCOCCOC(=O)C(Cc1ccccc1)NC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(C)=O
InChIInChI=1S/C26H35NO12/c1-15(22(29)27-21(26(33)35-13-12-34-6)14-20-10-8-7-9-11-20)37-24(31)17(3)39-25(32)18(4)38-23(30)16(2)36-19(5)28/h7-11,15-18,21H,12-14H2,1-6H3,(H,27,29)
InChIKeyRCVVDIVZCPFTHQ-UHFFFAOYSA-N
MW553.56 g/mol
LogP0.65
Rot. Bonds15

About 2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate

2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate (PubChem CID 156622361) has the molecular formula C26H35NO12 and a molecular weight of 553.56 g/mol. Its IUPAC name is 2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate
PubChem CID156622361
Molecular FormulaC26H35NO12
Molecular Weight553.56 g/mol
Exact Mass553.22
IUPAC Name2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate
SMILESCOCCOC(=O)C(Cc1ccccc1)NC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(C)=O
InChIInChI=1S/C26H35NO12/c1-15(22(29)27-21(26(33)35-13-12-34-6)14-20-10-8-7-9-11-20)37-24(31)17(3)39-25(32)18(4)38-23(30)16(2)36-19(5)28/h7-11,15-18,21H,12-14H2,1-6H3,(H,27,29)
InChIKeyRCVVDIVZCPFTHQ-UHFFFAOYSA-N
XLogP0.65
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 50.65
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'}

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Related Compounds

[1-[1-[1-[[1-[3-(2-methoxyethoxy)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methylpropanoate
CID 157117387
ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 501435
2-methoxyethyl (2R)-2-[[(2R)-2-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 59914943
2-methoxyethyl (2S)-2-[[(2R)-2-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 59050300
methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate
CID 11067996
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
2-(2-methoxyethoxy)ethyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
CID 10863585
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate?
The IUPAC name of 2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate (CID 156622361) is 2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for 2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate?
The canonical SMILES for 2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate is COCCOC(=O)C(Cc1ccccc1)NC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(C)=O.
What is the InChIKey of 2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate?
The InChIKey is RCVVDIVZCPFTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO12/c1-15(22(29)27-21(26(33)35-13-12-34-6)14-20-10-8-7-9-11-20)37-24(31)17(3)39-25(32)18(4)38-23(30)16(2)36-19(5)28/h7-11,15-18,21H,12-14H2,1-6H3,(H,27,29).
What are the key properties of 2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate?
2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate has a molecular weight of 553.56 g/mol, XLogP of 0.65, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 156622361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).