3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid

C16H21NO4 — CID 119351197

IUPAC3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid
SMILESCc1ccccc1C1(C(=O)NCCC(=O)O)CCOCC1
InChIInChI=1S/C16H21NO4/c1-12-4-2-3-5-13(12)16(7-10-21-11-8-16)15(20)17-9-6-14(18)19/h2-5H,6-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyZLQRHWCRFGMORL-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.63
Rot. Bonds5

About 3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid

3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid (PubChem CID 119351197) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid
PubChem CID119351197
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid
SMILESCc1ccccc1C1(C(=O)NCCC(=O)O)CCOCC1
InChIInChI=1S/C16H21NO4/c1-12-4-2-3-5-13(12)16(7-10-21-11-8-16)15(20)17-9-6-14(18)19/h2-5H,6-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyZLQRHWCRFGMORL-UHFFFAOYSA-N
XLogP1.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid (CID 119351197) is 3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid is Cc1ccccc1C1(C(=O)NCCC(=O)O)CCOCC1.
What is the InChIKey of 3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid?
The InChIKey is ZLQRHWCRFGMORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12-4-2-3-5-13(12)16(7-10-21-11-8-16)15(20)17-9-6-14(18)19/h2-5H,6-11H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid?
3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119351197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).