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

C18H25NO5 — CID 120549072

IUPAC2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCC(C)COc1ccc(C(=O)NC(C(=O)O)C2CCCOC2)cc1
InChIInChI=1S/C18H25NO5/c1-12(2)10-24-15-7-5-13(6-8-15)17(20)19-16(18(21)22)14-4-3-9-23-11-14/h5-8,12,14,16H,3-4,9-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyAEQDSMJIBPEEAN-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.33
Rot. Bonds7

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

2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120549072) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120549072
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCC(C)COc1ccc(C(=O)NC(C(=O)O)C2CCCOC2)cc1
InChIInChI=1S/C18H25NO5/c1-12(2)10-24-15-7-5-13(6-8-15)17(20)19-16(18(21)22)14-4-3-9-23-11-14/h5-8,12,14,16H,3-4,9-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyAEQDSMJIBPEEAN-UHFFFAOYSA-N
XLogP2.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547412
2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid
CID 120547420
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547637
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547769
(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129469945
2-[(6-methoxypyridine-3-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547837
2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548745
2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547601
2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid (CID 120549072) is 2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid is CC(C)COc1ccc(C(=O)NC(C(=O)O)C2CCCOC2)cc1.
What is the InChIKey of 2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is AEQDSMJIBPEEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-12(2)10-24-15-7-5-13(6-8-15)17(20)19-16(18(21)22)14-4-3-9-23-11-14/h5-8,12,14,16H,3-4,9-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 335.40 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120549072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).