3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid

C18H24N2O5 — CID 146081496

IUPAC3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC1CN(C(=O)c2ccc(CNC(=O)C(C)C(=O)O)cc2)CC(C)O1
InChIInChI=1S/C18H24N2O5/c1-11-9-20(10-12(2)25-11)17(22)15-6-4-14(5-7-15)8-19-16(21)13(3)18(23)24/h4-7,11-13H,8-10H2,1-3H3,(H,19,21)(H,23,24)
InChIKeyVUNVSIHYGLSTNU-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.27
Rot. Bonds5

About 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid

3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 146081496) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID146081496
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC1CN(C(=O)c2ccc(CNC(=O)C(C)C(=O)O)cc2)CC(C)O1
InChIInChI=1S/C18H24N2O5/c1-11-9-20(10-12(2)25-11)17(22)15-6-4-14(5-7-15)8-19-16(21)13(3)18(23)24/h4-7,11-13H,8-10H2,1-3H3,(H,19,21)(H,23,24)
InChIKeyVUNVSIHYGLSTNU-UHFFFAOYSA-N
XLogP1.27
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(methylamino)propanamide
CID 119752614
(2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119752607
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943121
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033835
5-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685308
1-(cyclobutylmethyl)-3-[[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]urea
CID 95225967
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111636025
N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210928
[4-(2-methyl-6-phenylmorpholine-4-carbonyl)phenyl]methylurea
CID 47914258
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid
CID 122055437
2,6-dichloro-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]pyridine-3-carboxamide
CID 71881346

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid (CID 146081496) is 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid is CC1CN(C(=O)c2ccc(CNC(=O)C(C)C(=O)O)cc2)CC(C)O1.
What is the InChIKey of 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is VUNVSIHYGLSTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-11-9-20(10-12(2)25-11)17(22)15-6-4-14(5-7-15)8-19-16(21)13(3)18(23)24/h4-7,11-13H,8-10H2,1-3H3,(H,19,21)(H,23,24).
What are the key properties of 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid?
3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 348.40 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 146081496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).