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

C21H23NO5 — CID 120547420

IUPAC2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C21H23NO5/c23-20(22-19(21(24)25)17-5-4-12-26-14-17)16-10-8-15(9-11-16)13-27-18-6-2-1-3-7-18/h1-3,6-11,17,19H,4-5,12-14H2,(H,22,23)(H,24,25)
InChIKeyFNRCQADXEPIDJD-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.88
Rot. Bonds7

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

2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid (PubChem CID 120547420) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid
PubChem CID120547420
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C21H23NO5/c23-20(22-19(21(24)25)17-5-4-12-26-14-17)16-10-8-15(9-11-16)13-27-18-6-2-1-3-7-18/h1-3,6-11,17,19H,4-5,12-14H2,(H,22,23)(H,24,25)
InChIKeyFNRCQADXEPIDJD-UHFFFAOYSA-N
XLogP2.88
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120549072
2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547412
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129469945
2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547637
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-[(6-methoxypyridine-3-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547837
2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547587
N-cyclohexyl-4-(phenoxymethyl)benzamide
CID 40606245
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548221
2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid (CID 120547420) is 2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid is O=C(NC(C(=O)O)C1CCCOC1)c1ccc(COc2ccccc2)cc1.
What is the InChIKey of 2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid?
The InChIKey is FNRCQADXEPIDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c23-20(22-19(21(24)25)17-5-4-12-26-14-17)16-10-8-15(9-11-16)13-27-18-6-2-1-3-7-18/h1-3,6-11,17,19H,4-5,12-14H2,(H,22,23)(H,24,25).
What are the key properties of 2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid?
2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid has a molecular weight of 369.42 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 120547420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).