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

C16H21NO5 — CID 119187857

IUPAC2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc(OC2CCOCC2)cc1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-16(2,15(19)20)17-14(18)11-3-5-12(6-4-11)22-13-7-9-21-10-8-13/h3-6,13H,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDMTZJVAVBBENPI-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.84
Rot. Bonds5

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

2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid (PubChem CID 119187857) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
PubChem CID119187857
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc(OC2CCOCC2)cc1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-16(2,15(19)20)17-14(18)11-3-5-12(6-4-11)22-13-7-9-21-10-8-13/h3-6,13H,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDMTZJVAVBBENPI-UHFFFAOYSA-N
XLogP1.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid
CID 119202072
1-[4-(oxan-4-yloxy)phenyl]ethanone
CID 61288786
3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119170374
N-(3-hydroxycyclobutyl)-4-(oxan-4-yloxy)benzamide
CID 136582746
4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119171028
2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242540
2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid
CID 11623115
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365
N-[2-(methylamino)propyl]-4-(oxan-4-yloxy)benzamide
CID 120827577
7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid
CID 119227603
2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid
CID 119240450
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120545390

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid (CID 119187857) is 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid is CC(C)(NC(=O)c1ccc(OC2CCOCC2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid?
The InChIKey is DMTZJVAVBBENPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,15(19)20)17-14(18)11-3-5-12(6-4-11)22-13-7-9-21-10-8-13/h3-6,13H,7-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid?
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119187857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).