3-[2-(1-amino-2-methyl-4-morpholin-4-yl-1-oxobutan-2-yl)phenyl]propanoic acid

C18H26N2O4 — CID 70094329

IUPAC3-[2-(1-amino-2-methyl-4-morpholin-4-yl-1-oxobutan-2-yl)phenyl]propanoic acid
SMILESCC(CCN1CCOCC1)(C(N)=O)c1ccccc1CCC(=O)O
InChIInChI=1S/C18H26N2O4/c1-18(17(19)23,8-9-20-10-12-24-13-11-20)15-5-3-2-4-14(15)6-7-16(21)22/h2-5H,6-13H2,1H3,(H2,19,23)(H,21,22)
InChIKeyBFEYFXCPAGSYMX-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.17
Rot. Bonds8

About 3-[2-(1-amino-2-methyl-4-morpholin-4-yl-1-oxobutan-2-yl)phenyl]propanoic acid

3-[2-(1-amino-2-methyl-4-morpholin-4-yl-1-oxobutan-2-yl)phenyl]propanoic acid (PubChem CID 70094329) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[2-(1-amino-2-methyl-4-morpholin-4-yl-1-oxobutan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1-amino-2-methyl-4-morpholin-4-yl-1-oxobutan-2-yl)phenyl]propanoic acid
PubChem CID70094329
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name3-[2-(1-amino-2-methyl-4-morpholin-4-yl-1-oxobutan-2-yl)phenyl]propanoic acid
SMILESCC(CCN1CCOCC1)(C(N)=O)c1ccccc1CCC(=O)O
InChIInChI=1S/C18H26N2O4/c1-18(17(19)23,8-9-20-10-12-24-13-11-20)15-5-3-2-4-14(15)6-7-16(21)22/h2-5H,6-13H2,1H3,(H2,19,23)(H,21,22)
InChIKeyBFEYFXCPAGSYMX-UHFFFAOYSA-N
XLogP1.17
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-amino-2-methyl-4-morpholin-4-yl-1-oxobutan-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(1-amino-2-methyl-4-morpholin-4-yl-1-oxobutan-2-yl)phenyl]propanoic acid (CID 70094329) is 3-[2-(1-amino-2-methyl-4-morpholin-4-yl-1-oxobutan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(1-amino-2-methyl-4-morpholin-4-yl-1-oxobutan-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(1-amino-2-methyl-4-morpholin-4-yl-1-oxobutan-2-yl)phenyl]propanoic acid is CC(CCN1CCOCC1)(C(N)=O)c1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-(1-amino-2-methyl-4-morpholin-4-yl-1-oxobutan-2-yl)phenyl]propanoic acid?
The InChIKey is BFEYFXCPAGSYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-18(17(19)23,8-9-20-10-12-24-13-11-20)15-5-3-2-4-14(15)6-7-16(21)22/h2-5H,6-13H2,1H3,(H2,19,23)(H,21,22).
What are the key properties of 3-[2-(1-amino-2-methyl-4-morpholin-4-yl-1-oxobutan-2-yl)phenyl]propanoic acid?
3-[2-(1-amino-2-methyl-4-morpholin-4-yl-1-oxobutan-2-yl)phenyl]propanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-amino-2-methyl-4-morpholin-4-yl-1-oxobutan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 70094329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).