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

C16H21NO5 — CID 120547601

IUPAC2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCc1ccc(OCC(=O)NC(C(=O)O)C2CCCOC2)cc1
InChIInChI=1S/C16H21NO5/c1-11-4-6-13(7-5-11)22-10-14(18)17-15(16(19)20)12-3-2-8-21-9-12/h4-7,12,15H,2-3,8-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyRXADODFODREPBX-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.37
Rot. Bonds6

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

2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120547601) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120547601
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCc1ccc(OCC(=O)NC(C(=O)O)C2CCCOC2)cc1
InChIInChI=1S/C16H21NO5/c1-11-4-6-13(7-5-11)22-10-14(18)17-15(16(19)20)12-3-2-8-21-9-12/h4-7,12,15H,2-3,8-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyRXADODFODREPBX-UHFFFAOYSA-N
XLogP1.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid
CID 120547606
2-[[2-(4-chlorophenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548047
2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547977
2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid
CID 120548583
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
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-[(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-(2,6-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547999
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-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid (CID 120547601) is 2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid is Cc1ccc(OCC(=O)NC(C(=O)O)C2CCCOC2)cc1.
What is the InChIKey of 2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is RXADODFODREPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11-4-6-13(7-5-11)22-10-14(18)17-15(16(19)20)12-3-2-8-21-9-12/h4-7,12,15H,2-3,8-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 307.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).