2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid

C15H19NO4 — CID 120549071

IUPAC2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
SMILESCc1ccc(C(=O)NC(C(=O)O)C2CCCOC2)cc1
InChIInChI=1S/C15H19NO4/c1-10-4-6-11(7-5-10)14(17)16-13(15(18)19)12-3-2-8-20-9-12/h4-7,12-13H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyLKRHWVZTGGWABJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.60
Rot. Bonds4

About 2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid

2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120549071) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
PubChem CID120549071
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
SMILESCc1ccc(C(=O)NC(C(=O)O)C2CCCOC2)cc1
InChIInChI=1S/C15H19NO4/c1-10-4-6-11(7-5-10)14(17)16-13(15(18)19)12-3-2-8-20-9-12/h4-7,12-13H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyLKRHWVZTGGWABJ-UHFFFAOYSA-N
XLogP1.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129469945
2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548745
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547769
2-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547937
2-cyclopropyl-2-[(4-methylbenzoyl)amino]acetic acid
CID 55108281
2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547412
2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120549072
2-[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547720
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548221
2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547637
2-[(6-methoxypyridine-3-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547837

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid (CID 120549071) is 2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid is Cc1ccc(C(=O)NC(C(=O)O)C2CCCOC2)cc1.
What is the InChIKey of 2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is LKRHWVZTGGWABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-4-6-11(7-5-10)14(17)16-13(15(18)19)12-3-2-8-20-9-12/h4-7,12-13H,2-3,8-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid?
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 277.32 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120549071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).