benzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane

C31H49N3O6 — CID 144719530

IUPACbenzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane
SMILESCC.CC(NC(=O)CN1CCOCC1)C(=O)NCC(=O)OCc1ccccc1.CCC.COc1ccc(C)cc1
InChIInChI=1S/C18H25N3O5.C8H10O.C3H8.C2H6/c1-14(20-16(22)12-21-7-9-25-10-8-21)18(24)19-11-17(23)26-13-15-5-3-2-4-6-15;1-7-3-5-8(9-2)6-4-7;1-3-2;1-2/h2-6,14H,7-13H2,1H3,(H,19,24)(H,20,22);3-6H,1-2H3;3H2,1-2H3;1-2H3
InChIKeyYZHGTSXUJSRMAS-UHFFFAOYSA-N
MW559.75 g/mol
LogP4.13
Rot. Bonds9

About benzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane

benzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane (PubChem CID 144719530) has the molecular formula C31H49N3O6 and a molecular weight of 559.75 g/mol. Its IUPAC name is benzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane.

Molecular Properties

Compound Namebenzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane
PubChem CID144719530
Molecular FormulaC31H49N3O6
Molecular Weight559.75 g/mol
Exact Mass559.36
IUPAC Namebenzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane
SMILESCC.CC(NC(=O)CN1CCOCC1)C(=O)NCC(=O)OCc1ccccc1.CCC.COc1ccc(C)cc1
InChIInChI=1S/C18H25N3O5.C8H10O.C3H8.C2H6/c1-14(20-16(22)12-21-7-9-25-10-8-21)18(24)19-11-17(23)26-13-15-5-3-2-4-6-15;1-7-3-5-8(9-2)6-4-7;1-3-2;1-2/h2-6,14H,7-13H2,1H3,(H,19,24)(H,20,22);3-6H,1-2H3;3H2,1-2H3;1-2H3
InChIKeyYZHGTSXUJSRMAS-UHFFFAOYSA-N
XLogP4.13
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.75
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22492201
(2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 137349446
benzyl (2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoate;methane;methanol;2-morpholin-4-ylacetic acid;(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoic acid
CID 157257286
benzyl 2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]acetate
CID 30396801
3-hydroxy-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 175939782
benzyl (2S)-4-methyl-2-[[2-[16-[2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate
CID 99662039
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
CID 176956106
benzyl 2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 131720212
methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
CID 59254422
tert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate
CID 22840075

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane?
The IUPAC name of benzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane (CID 144719530) is benzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane.
What is the SMILES notation for benzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane?
The canonical SMILES for benzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane is CC.CC(NC(=O)CN1CCOCC1)C(=O)NCC(=O)OCc1ccccc1.CCC.COc1ccc(C)cc1.
What is the InChIKey of benzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane?
The InChIKey is YZHGTSXUJSRMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5.C8H10O.C3H8.C2H6/c1-14(20-16(22)12-21-7-9-25-10-8-21)18(24)19-11-17(23)26-13-15-5-3-2-4-6-15;1-7-3-5-8(9-2)6-4-7;1-3-2;1-2/h2-6,14H,7-13H2,1H3,(H,19,24)(H,20,22);3-6H,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of benzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane?
benzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane has a molecular weight of 559.75 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane is sourced from PubChem (CID 144719530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).