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

C33H57N5O12 — CID 157257286

IUPACbenzyl (2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoate;methane;methanol;2-morpholin-4-ylacetic acid;(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoic acid
SMILESC.CO.C[C@H](NC(=O)CN1CCOCC1)C(=O)O.C[C@H](NC(=O)CN1CCOCC1)C(=O)OCc1ccccc1.O=C(O)CN1CCOCC1
InChIInChI=1S/C16H22N2O4.C9H16N2O4.C6H11NO3.CH4O.CH4/c1-13(16(20)22-12-14-5-3-2-4-6-14)17-15(19)11-18-7-9-21-10-8-18;1-7(9(13)14)10-8(12)6-11-2-4-15-5-3-11;8-6(9)5-7-1-3-10-4-2-7;1-2;/h2-6,13H,7-12H2,1H3,(H,17,19);7H,2-6H2,1H3,(H,10,12)(H,13,14);1-5H2,(H,8,9);2H,1H3;1H4/t13-;7-;;;/m00.../s1
InChIKeyAXAOPGMTECFROY-JGGHLWGOSA-N
MW715.84 g/mol
LogP-0.88
Rot. Bonds12

About 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

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 (PubChem CID 157257286) has the molecular formula C33H57N5O12 and a molecular weight of 715.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoate;methane;methanol;2-morpholin-4-ylacetic acid;(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoic acid
PubChem CID157257286
Molecular FormulaC33H57N5O12
Molecular Weight715.84 g/mol
Exact Mass715.40
IUPAC Namebenzyl (2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoate;methane;methanol;2-morpholin-4-ylacetic acid;(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoic acid
SMILESC.CO.C[C@H](NC(=O)CN1CCOCC1)C(=O)O.C[C@H](NC(=O)CN1CCOCC1)C(=O)OCc1ccccc1.O=C(O)CN1CCOCC1
InChIInChI=1S/C16H22N2O4.C9H16N2O4.C6H11NO3.CH4O.CH4/c1-13(16(20)22-12-14-5-3-2-4-6-14)17-15(19)11-18-7-9-21-10-8-18;1-7(9(13)14)10-8(12)6-11-2-4-15-5-3-11;8-6(9)5-7-1-3-10-4-2-7;1-2;/h2-6,13H,7-12H2,1H3,(H,17,19);7H,2-6H2,1H3,(H,10,12)(H,13,14);1-5H2,(H,8,9);2H,1H3;1H4/t13-;7-;;;/m00.../s1
InChIKeyAXAOPGMTECFROY-JGGHLWGOSA-N
XLogP-0.88
TPSA216.74 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.84
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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
benzyl (2S)-2-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)acetyl]amino]propanoate
CID 176956084
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate
CID 118247954
benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 123235425
3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
CID 176956106
benzyl 2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]acetate;ethane;1-methoxy-4-methylbenzene;propane
CID 144719530
benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 118247689
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate
CID 144576374
(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 118673135
benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
CID 13291357
potassium (2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoate
CID 131737033

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CO.C[C@H](NC(=O)CN1CCOCC1)C(=O)O.C[C@H](NC(=O)CN1CCOCC1)C(=O)OCc1ccccc1.O=C(O)CN1CCOCC1.
What is the InChIKey of 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?
The InChIKey is AXAOPGMTECFROY-JGGHLWGOSA-N. The full InChI is InChI=1S/C16H22N2O4.C9H16N2O4.C6H11NO3.CH4O.CH4/c1-13(16(20)22-12-14-5-3-2-4-6-14)17-15(19)11-18-7-9-21-10-8-18;1-7(9(13)14)10-8(12)6-11-2-4-15-5-3-11;8-6(9)5-7-1-3-10-4-2-7;1-2;/h2-6,13H,7-12H2,1H3,(H,17,19);7H,2-6H2,1H3,(H,10,12)(H,13,14);1-5H2,(H,8,9);2H,1H3;1H4/t13-;7-;;;/m00.../s1.
What are the key properties of 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?
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 has a molecular weight of 715.84 g/mol, XLogP of -0.88, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157257286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).