(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid

C18H26N2O4 — CID 125151546

IUPAC(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)N(C)[C@@H](C)C(=O)O)cc2)C[C@@H](C)O1
InChIInChI=1S/C18H26N2O4/c1-12-9-20(10-13(2)24-12)11-15-5-7-16(8-6-15)17(21)19(4)14(3)18(22)23/h5-8,12-14H,9-11H2,1-4H3,(H,22,23)/t12-,13-,14+/m1/s1
InChIKeyJYZPWPLKUDOMJB-MCIONIFRSA-N
MW334.42 g/mol
LogP1.84
Rot. Bonds5

About (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid

(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid (PubChem CID 125151546) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid
PubChem CID125151546
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)N(C)[C@@H](C)C(=O)O)cc2)C[C@@H](C)O1
InChIInChI=1S/C18H26N2O4/c1-12-9-20(10-13(2)24-12)11-15-5-7-16(8-6-15)17(21)19(4)14(3)18(22)23/h5-8,12-14H,9-11H2,1-4H3,(H,22,23)/t12-,13-,14+/m1/s1
InChIKeyJYZPWPLKUDOMJB-MCIONIFRSA-N
XLogP1.84
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid with MolForge

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Related Compounds

4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-methoxy-N-methylbenzamide
CID 171572082
3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-methylamino]propanoic acid
CID 119362913
(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 124682570
methyl 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-propan-2-ylamino]acetate
CID 78883683
(2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
CID 124684005
N-butyl-4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-phenylbenzamide
CID 55623499
4-(dimethylamino)-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]benzamide
CID 46417014
3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758638
(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid
CID 124690072
N-(3-aminopropyl)-N-benzyl-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride
CID 120648106
(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 124627933
N-(dicyclopropylmethyl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 47027087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid (CID 125151546) is (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid is C[C@@H]1CN(Cc2ccc(C(=O)N(C)[C@@H](C)C(=O)O)cc2)C[C@@H](C)O1.
What is the InChIKey of (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid?
The InChIKey is JYZPWPLKUDOMJB-MCIONIFRSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12-9-20(10-13(2)24-12)11-15-5-7-16(8-6-15)17(21)19(4)14(3)18(22)23/h5-8,12-14H,9-11H2,1-4H3,(H,22,23)/t12-,13-,14+/m1/s1.
What are the key properties of (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid?
(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 125151546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).