(2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid

C22H35NO5 — CID 15814003

IUPAC(2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid
SMILESCCCCCCCCO[C@H]1CN([C@@H](Cc2ccccc2)C(=O)O)C[C@@H](CO)O1
InChIInChI=1S/C22H35NO5/c1-2-3-4-5-6-10-13-27-21-16-23(15-19(17-24)28-21)20(22(25)26)14-18-11-8-7-9-12-18/h7-9,11-12,19-21,24H,2-6,10,13-17H2,1H3,(H,25,26)/t19-,20-,21+/m0/s1
InChIKeyAFGQISVRLSWKBF-PCCBWWKXSA-N
MW393.52 g/mol
LogP3.08
Rot. Bonds13

About (2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid

(2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid (PubChem CID 15814003) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is (2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid
PubChem CID15814003
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name(2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid
SMILESCCCCCCCCO[C@H]1CN([C@@H](Cc2ccccc2)C(=O)O)C[C@@H](CO)O1
InChIInChI=1S/C22H35NO5/c1-2-3-4-5-6-10-13-27-21-16-23(15-19(17-24)28-21)20(22(25)26)14-18-11-8-7-9-12-18/h7-9,11-12,19-21,24H,2-6,10,13-17H2,1H3,(H,25,26)/t19-,20-,21+/m0/s1
InChIKeyAFGQISVRLSWKBF-PCCBWWKXSA-N
XLogP3.08
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoic acid
CID 24795711
Ethyl 1-(2,3-dihydroxypropyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16192165
2-(Morpholin-4-yl)-3-phenylpropanoic acid
CID 5191522
methyl 2-[(2S,6S)-2-(hydroxymethyl)-6-methoxymorpholin-4-yl]-3-phenylpropanoate
CID 56657934
methyl 2-[(2S,6R,7S)-6-hydroxy-2-(hydroxymethyl)-7-methoxy-1,4-oxazepan-4-yl]-3-phenylpropanoate
CID 56668319
methyl 2-[(2S,6S)-2-(hydroxymethyl)-6-methoxymorpholin-4-yl]-3-(4-hydroxyphenyl)propanoate
CID 56678511
Ethyl 3-phenyl-2-(piperidin-1-YL)propanoate
CID 3357736
(2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid
CID 124623051
Rac-2-phenyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetic acid
CID 20989575
2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone
CID 134864568
3-(2,6-Dimethylmorpholin-4-yl)-4-(4-fluorophenyl)butanoic acid
CID 82352285
2-[2-(Ethoxymethyl)morpholin-4-yl]-2-(4-fluorophenyl)acetic acid
CID 145882204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid (CID 15814003) is (2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid is CCCCCCCCO[C@H]1CN([C@@H](Cc2ccccc2)C(=O)O)C[C@@H](CO)O1.
What is the InChIKey of (2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid?
The InChIKey is AFGQISVRLSWKBF-PCCBWWKXSA-N. The full InChI is InChI=1S/C22H35NO5/c1-2-3-4-5-6-10-13-27-21-16-23(15-19(17-24)28-21)20(22(25)26)14-18-11-8-7-9-12-18/h7-9,11-12,19-21,24H,2-6,10,13-17H2,1H3,(H,25,26)/t19-,20-,21+/m0/s1.
What are the key properties of (2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid?
(2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid has a molecular weight of 393.52 g/mol, XLogP of 3.08, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 15814003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).