2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate

C26H37NO10 — CID 157408186

IUPAC2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(COC(=O)C(C)OC(=O)C(C)OC(=O)C(C)C)Cc1ccccc1
InChIInChI=1S/C26H37NO10/c1-17(2)24(30)36-19(4)26(32)37-18(3)25(31)35-16-21(15-20-9-7-6-8-10-20)27-22(28)11-12-23(29)34-14-13-33-5/h6-10,17-19,21H,11-16H2,1-5H3,(H,27,28)
InChIKeyOGIJTNHMSJNKDX-UHFFFAOYSA-N
MW523.58 g/mol
LogP1.75
Rot. Bonds16

About 2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate

2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate (PubChem CID 157408186) has the molecular formula C26H37NO10 and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate
PubChem CID157408186
Molecular FormulaC26H37NO10
Molecular Weight523.58 g/mol
Exact Mass523.24
IUPAC Name2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(COC(=O)C(C)OC(=O)C(C)OC(=O)C(C)C)Cc1ccccc1
InChIInChI=1S/C26H37NO10/c1-17(2)24(30)36-19(4)26(32)37-18(3)25(31)35-16-21(15-20-9-7-6-8-10-20)27-22(28)11-12-23(29)34-14-13-33-5/h6-10,17-19,21H,11-16H2,1-5H3,(H,27,28)
InChIKeyOGIJTNHMSJNKDX-UHFFFAOYSA-N
XLogP1.75
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

2-methoxyethyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-oxobutanoate
CID 156622371
[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
2-methoxyethyl 4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]butanoate
CID 17235638
[(2R)-2-acetamido-3-phenylpropyl] carbamate
CID 138394001
2-methoxyethyl 2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoylamino]-3-phenylpropanoate
CID 156622361
(2-benzamido-3-phenylpropyl) (2S)-2-benzamidopropanoate
CID 151924983
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
N,N'-bis[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 102096047
3-(4-hydroxyphenyl)-N-[1-(2-methylpropoxy)-3-phenylpropan-2-yl]propanamide
CID 58668673
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841
N-[(2S)-1-methoxy-3-methylbutan-2-yl]-3-phenylpropanamide
CID 56593002
benzene;N-(1-hydroxypropan-2-yl)acetamide;[3-methoxy-2-(pent-4-enoylamino)propyl] 2-benzylhept-6-enoate
CID 143884022

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate (CID 157408186) is 2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate is COCCOC(=O)CCC(=O)NC(COC(=O)C(C)OC(=O)C(C)OC(=O)C(C)C)Cc1ccccc1.
What is the InChIKey of 2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate?
The InChIKey is OGIJTNHMSJNKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO10/c1-17(2)24(30)36-19(4)26(32)37-18(3)25(31)35-16-21(15-20-9-7-6-8-10-20)27-22(28)11-12-23(29)34-14-13-33-5/h6-10,17-19,21H,11-16H2,1-5H3,(H,27,28).
What are the key properties of 2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate?
2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 523.58 g/mol, XLogP of 1.75, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[[1-[2-[2-(2-methylpropanoyloxy)propanoyloxy]propanoyloxy]-3-phenylpropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 157408186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).