2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid

C16H21NO5 — CID 119209529

IUPAC2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C16H21NO5/c1-11(16(19)20)17(2)15(18)12-3-5-13(6-4-12)22-14-7-9-21-10-8-14/h3-6,11,14H,7-10H2,1-2H3,(H,19,20)
InChIKeyQJWIXDUJDMHDBE-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.79
Rot. Bonds5

About 2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid

2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid (PubChem CID 119209529) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
PubChem CID119209529
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C16H21NO5/c1-11(16(19)20)17(2)15(18)12-3-5-13(6-4-12)22-14-7-9-21-10-8-14/h3-6,11,14H,7-10H2,1-2H3,(H,19,20)
InChIKeyQJWIXDUJDMHDBE-UHFFFAOYSA-N
XLogP1.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(oxan-4-yloxy)phenyl]ethanone
CID 61288786
3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119170374
2-[methyl-[4-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid
CID 119209049
N-[2-(methylamino)propyl]-4-(oxan-4-yloxy)benzamide
CID 120827577
2-[(4-acetylbenzoyl)-methylamino]propanoic acid
CID 119208794
2-[(4-cyclopentyloxybenzoyl)-(oxan-4-yl)amino]acetic acid
CID 167903833
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
CID 119187857
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365
(E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid
CID 120693536
1-[4-(oxolan-3-yloxy)phenyl]propan-1-one
CID 63557977
2-[3-(oxan-4-yloxy)phenyl]propanoic acid
CID 115005001
4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119171028

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid (CID 119209529) is 2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1ccc(OC2CCOCC2)cc1.
What is the InChIKey of 2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid?
The InChIKey is QJWIXDUJDMHDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11(16(19)20)17(2)15(18)12-3-5-13(6-4-12)22-14-7-9-21-10-8-14/h3-6,11,14H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid?
2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119209529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).