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

C18H25NO6 — CID 120547606

IUPAC2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid
SMILESCCCOc1ccc(OCC(=O)NC(C(=O)O)C2CCCOC2)cc1
InChIInChI=1S/C18H25NO6/c1-2-9-24-14-5-7-15(8-6-14)25-12-16(20)19-17(18(21)22)13-4-3-10-23-11-13/h5-8,13,17H,2-4,9-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyFJTYYBHJMMFZNW-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.85
Rot. Bonds9

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

2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid (PubChem CID 120547606) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid
PubChem CID120547606
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid
SMILESCCCOc1ccc(OCC(=O)NC(C(=O)O)C2CCCOC2)cc1
InChIInChI=1S/C18H25NO6/c1-2-9-24-14-5-7-15(8-6-14)25-12-16(20)19-17(18(21)22)13-4-3-10-23-11-13/h5-8,13,17H,2-4,9-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyFJTYYBHJMMFZNW-UHFFFAOYSA-N
XLogP1.85
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547601
2-[[2-(4-chlorophenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548047
2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547412
2-[(2-cyclopentyloxyacetyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547465
2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547977
2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120690226
2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120549072
2-[[2-(2,6-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547999
2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid
CID 120547953
(2R)-2-[[2-(4-propoxyphenoxy)acetyl]amino]propanoic acid
CID 119244504
2-(oxan-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]acetic acid
CID 120547869
2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid
CID 120547959

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid?
The IUPAC name of 2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid (CID 120547606) is 2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid.
What is the SMILES notation for 2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid?
The canonical SMILES for 2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid is CCCOc1ccc(OCC(=O)NC(C(=O)O)C2CCCOC2)cc1.
What is the InChIKey of 2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid?
The InChIKey is FJTYYBHJMMFZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-2-9-24-14-5-7-15(8-6-14)25-12-16(20)19-17(18(21)22)13-4-3-10-23-11-13/h5-8,13,17H,2-4,9-12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid?
2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid has a molecular weight of 351.40 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid is sourced from PubChem (CID 120547606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).