2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid

C16H22N2O5 — CID 166279336

IUPAC2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid
SMILESC[C@@H]1CN(C(=O)NC(Cc2cccc(O)c2)C(=O)O)C[C@H](C)O1
InChIInChI=1S/C16H22N2O5/c1-10-8-18(9-11(2)23-10)16(22)17-14(15(20)21)7-12-4-3-5-13(19)6-12/h3-6,10-11,14,19H,7-9H2,1-2H3,(H,17,22)(H,20,21)/t10-,11+,14?
InChIKeyBQAJPJBFPOZASY-BVUQATHDSA-N
MW322.36 g/mol
LogP1.21
Rot. Bonds4

About 2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid

2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid (PubChem CID 166279336) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid
PubChem CID166279336
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid
SMILESC[C@@H]1CN(C(=O)NC(Cc2cccc(O)c2)C(=O)O)C[C@H](C)O1
InChIInChI=1S/C16H22N2O5/c1-10-8-18(9-11(2)23-10)16(22)17-14(15(20)21)7-12-4-3-5-13(19)6-12/h3-6,10-11,14,19H,7-9H2,1-2H3,(H,17,22)(H,20,21)/t10-,11+,14?
InChIKeyBQAJPJBFPOZASY-BVUQATHDSA-N
XLogP1.21
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 4869509
(2S)-2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-hydroxypropanoic acid
CID 104959540
3-(3-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid
CID 112758397
(2S)-5-amino-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-5-oxopentanoic acid
CID 104959619
(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
CID 159179016
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 124627933
2,6-dimethyl-N-[(3-methylphenyl)methyl]morpholine-4-carboxamide
CID 108898086
(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid
CID 140538426
(2S,6R)-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-2-methyl-6-phenylmorpholine-4-carboxamide
CID 98786627
(2R,6R)-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-2-methyl-6-phenylmorpholine-4-carboxamide
CID 98786628
(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
CID 104901968

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid (CID 166279336) is 2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid is C[C@@H]1CN(C(=O)NC(Cc2cccc(O)c2)C(=O)O)C[C@H](C)O1.
What is the InChIKey of 2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid?
The InChIKey is BQAJPJBFPOZASY-BVUQATHDSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-10-8-18(9-11(2)23-10)16(22)17-14(15(20)21)7-12-4-3-5-13(19)6-12/h3-6,10-11,14,19H,7-9H2,1-2H3,(H,17,22)(H,20,21)/t10-,11+,14?.
What are the key properties of 2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid?
2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid has a molecular weight of 322.36 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 166279336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).