(2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine

C16H30N4O4 — CID 122585895

IUPAC(2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine
SMILESC1COCCN1.CCn1ccnc1C[C@@H](C)[C@@H](O)[C@H](NC)C(=O)O
InChIInChI=1S/C12H21N3O3.C4H9NO/c1-4-15-6-5-14-9(15)7-8(2)11(16)10(13-3)12(17)18;1-3-6-4-2-5-1/h5-6,8,10-11,13,16H,4,7H2,1-3H3,(H,17,18);5H,1-4H2/t8-,10+,11-;/m1./s1
InChIKeyBCTHWJQSVCKWAK-WAOCAQFKSA-N
MW342.44 g/mol
LogP-0.28
Rot. Bonds7

About (2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine

(2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine (PubChem CID 122585895) has the molecular formula C16H30N4O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine.

Molecular Properties

Compound Name(2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine
PubChem CID122585895
Molecular FormulaC16H30N4O4
Molecular Weight342.44 g/mol
Exact Mass342.23
IUPAC Name(2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine
SMILESC1COCCN1.CCn1ccnc1C[C@@H](C)[C@@H](O)[C@H](NC)C(=O)O
InChIInChI=1S/C12H21N3O3.C4H9NO/c1-4-15-6-5-14-9(15)7-8(2)11(16)10(13-3)12(17)18;1-3-6-4-2-5-1/h5-6,8,10-11,13,16H,4,7H2,1-3H3,(H,17,18);5H,1-4H2/t8-,10+,11-;/m1./s1
InChIKeyBCTHWJQSVCKWAK-WAOCAQFKSA-N
XLogP-0.28
TPSA108.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine?
The IUPAC name of (2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine (CID 122585895) is (2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine.
What is the SMILES notation for (2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine?
The canonical SMILES for (2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine is C1COCCN1.CCn1ccnc1C[C@@H](C)[C@@H](O)[C@H](NC)C(=O)O.
What is the InChIKey of (2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine?
The InChIKey is BCTHWJQSVCKWAK-WAOCAQFKSA-N. The full InChI is InChI=1S/C12H21N3O3.C4H9NO/c1-4-15-6-5-14-9(15)7-8(2)11(16)10(13-3)12(17)18;1-3-6-4-2-5-1/h5-6,8,10-11,13,16H,4,7H2,1-3H3,(H,17,18);5H,1-4H2/t8-,10+,11-;/m1./s1.
What are the key properties of (2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine?
(2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine has a molecular weight of 342.44 g/mol, XLogP of -0.28, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine is sourced from PubChem (CID 122585895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).