2,2-dimethyl-3-[(4-phenyloxane-4-carbonyl)amino]propanoic acid

C17H23NO4 — CID 75383839

IUPAC2,2-dimethyl-3-[(4-phenyloxane-4-carbonyl)amino]propanoic acid
SMILESCC(C)(CNC(=O)C1(c2ccccc2)CCOCC1)C(=O)O
InChIInChI=1S/C17H23NO4/c1-16(2,15(20)21)12-18-14(19)17(8-10-22-11-9-17)13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPPJAMIDNZVWGCH-UHFFFAOYSA-N
MW305.37 g/mol
LogP1.96
Rot. Bonds5

About 2,2-dimethyl-3-[(4-phenyloxane-4-carbonyl)amino]propanoic acid

2,2-dimethyl-3-[(4-phenyloxane-4-carbonyl)amino]propanoic acid (PubChem CID 75383839) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-phenyloxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(4-phenyloxane-4-carbonyl)amino]propanoic acid
PubChem CID75383839
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2,2-dimethyl-3-[(4-phenyloxane-4-carbonyl)amino]propanoic acid
SMILESCC(C)(CNC(=O)C1(c2ccccc2)CCOCC1)C(=O)O
InChIInChI=1S/C17H23NO4/c1-16(2,15(20)21)12-18-14(19)17(8-10-22-11-9-17)13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPPJAMIDNZVWGCH-UHFFFAOYSA-N
XLogP1.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(4-phenyloxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(4-phenyloxane-4-carbonyl)amino]propanoic acid (CID 75383839) is 2,2-dimethyl-3-[(4-phenyloxane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(4-phenyloxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(4-phenyloxane-4-carbonyl)amino]propanoic acid is CC(C)(CNC(=O)C1(c2ccccc2)CCOCC1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(4-phenyloxane-4-carbonyl)amino]propanoic acid?
The InChIKey is PPJAMIDNZVWGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2,15(20)21)12-18-14(19)17(8-10-22-11-9-17)13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2,2-dimethyl-3-[(4-phenyloxane-4-carbonyl)amino]propanoic acid?
2,2-dimethyl-3-[(4-phenyloxane-4-carbonyl)amino]propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(4-phenyloxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 75383839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).