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

C17H23NO5 — CID 119170374

IUPAC3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)c1ccc(OC2CCOCC2)cc1)C(=O)O
InChIInChI=1S/C17H23NO5/c1-11(2)15(17(20)21)18-16(19)12-3-5-13(6-4-12)23-14-7-9-22-10-8-14/h3-6,11,14-15H,7-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWYCNZWXQWNIXJR-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.08
Rot. Bonds6

About 3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid

3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid (PubChem CID 119170374) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
PubChem CID119170374
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)c1ccc(OC2CCOCC2)cc1)C(=O)O
InChIInChI=1S/C17H23NO5/c1-11(2)15(17(20)21)18-16(19)12-3-5-13(6-4-12)23-14-7-9-22-10-8-14/h3-6,11,14-15H,7-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWYCNZWXQWNIXJR-UHFFFAOYSA-N
XLogP2.08
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid
CID 120693536
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
CID 119187857
N-[2-(methylamino)propyl]-4-(oxan-4-yloxy)benzamide
CID 120827577
1-[4-(oxan-4-yloxy)phenyl]ethanone
CID 61288786
2-[methyl-[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
CID 119209529
N-(3-hydroxycyclobutyl)-4-(oxan-4-yloxy)benzamide
CID 136582746
4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119171028
7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid
CID 119227603
2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid
CID 119240450
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120545390
2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid
CID 119202072

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid (CID 119170374) is 3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid is CC(C)C(NC(=O)c1ccc(OC2CCOCC2)cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid?
The InChIKey is WYCNZWXQWNIXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-11(2)15(17(20)21)18-16(19)12-3-5-13(6-4-12)23-14-7-9-22-10-8-14/h3-6,11,14-15H,7-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid?
3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid is sourced from PubChem (CID 119170374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).