(2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride

C25H42ClN3O7 — CID 160738982

IUPAC(2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride
SMILESC1COCCN1.CC[C@H](CC(=O)OCc1ccccc1)C(=O)O.CC[C@H](N)C(=O)N1CCOCC1.Cl
InChIInChI=1S/C13H16O4.C8H16N2O2.C4H9NO.ClH/c1-2-11(13(15)16)8-12(14)17-9-10-6-4-3-5-7-10;1-2-7(9)8(11)10-3-5-12-6-4-10;1-3-6-4-2-5-1;/h3-7,11H,2,8-9H2,1H3,(H,15,16);7H,2-6,9H2,1H3;5H,1-4H2;1H/t11-;7-;;/m10../s1
InChIKeyJGSCBXCHABDQOQ-PVBCCPQLSA-N
MW532.08 g/mol
LogP1.84
Rot. Bonds8

About (2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride

(2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride (PubChem CID 160738982) has the molecular formula C25H42ClN3O7 and a molecular weight of 532.08 g/mol. Its IUPAC name is (2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride
PubChem CID160738982
Molecular FormulaC25H42ClN3O7
Molecular Weight532.08 g/mol
Exact Mass531.27
IUPAC Name(2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride
SMILESC1COCCN1.CC[C@H](CC(=O)OCc1ccccc1)C(=O)O.CC[C@H](N)C(=O)N1CCOCC1.Cl
InChIInChI=1S/C13H16O4.C8H16N2O2.C4H9NO.ClH/c1-2-11(13(15)16)8-12(14)17-9-10-6-4-3-5-7-10;1-2-7(9)8(11)10-3-5-12-6-4-10;1-3-6-4-2-5-1;/h3-7,11H,2,8-9H2,1H3,(H,15,16);7H,2-6,9H2,1H3;5H,1-4H2;1H/t11-;7-;;/m10../s1
InChIKeyJGSCBXCHABDQOQ-PVBCCPQLSA-N
XLogP1.84
TPSA140.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.08
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate
CID 177188457
2-ethylbutanoic acid;2-ethyl-1-morpholin-4-ylbutan-1-one;morpholine
CID 160748573
(2R)-5-morpholin-4-yl-2-(2-oxo-2-phenylmethoxyethyl)pentanoic acid
CID 147392952
benzyl N-(3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamate
CID 51149564
2-amino-1-(1,4-oxazepan-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119295495
benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate
CID 92846824
(2R)-1-morpholin-4-yl-2-phenylmethoxypropan-1-one
CID 165346158
2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22986863
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
[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]azanium
CID 40562536
benzyl (3S)-3-aminopentanoate
CID 89472657
(2R)-2-ethyl-4-morpholin-4-yl-4-oxobutanoic acid
CID 59930843

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride?
The IUPAC name of (2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride (CID 160738982) is (2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride is C1COCCN1.CC[C@H](CC(=O)OCc1ccccc1)C(=O)O.CC[C@H](N)C(=O)N1CCOCC1.Cl.
What is the InChIKey of (2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride?
The InChIKey is JGSCBXCHABDQOQ-PVBCCPQLSA-N. The full InChI is InChI=1S/C13H16O4.C8H16N2O2.C4H9NO.ClH/c1-2-11(13(15)16)8-12(14)17-9-10-6-4-3-5-7-10;1-2-7(9)8(11)10-3-5-12-6-4-10;1-3-6-4-2-5-1;/h3-7,11H,2,8-9H2,1H3,(H,15,16);7H,2-6,9H2,1H3;5H,1-4H2;1H/t11-;7-;;/m10../s1.
What are the key properties of (2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride?
(2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride has a molecular weight of 532.08 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride is sourced from PubChem (CID 160738982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).