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

C18H25NO5 — CID 120547412

IUPAC2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
SMILESCCCCOc1ccc(C(=O)NC(C(=O)O)C2CCCOC2)cc1
InChIInChI=1S/C18H25NO5/c1-2-3-11-24-15-8-6-13(7-9-15)17(20)19-16(18(21)22)14-5-4-10-23-12-14/h6-9,14,16H,2-5,10-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyISGVYUJIMQXLNT-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.48
Rot. Bonds8

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

2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120547412) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
PubChem CID120547412
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
SMILESCCCCOc1ccc(C(=O)NC(C(=O)O)C2CCCOC2)cc1
InChIInChI=1S/C18H25NO5/c1-2-3-11-24-15-8-6-13(7-9-15)17(20)19-16(18(21)22)14-5-4-10-23-12-14/h6-9,14,16H,2-5,10-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyISGVYUJIMQXLNT-UHFFFAOYSA-N
XLogP2.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-cyclopropylacetic acid
CID 62695518
2-(oxan-3-yl)-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid
CID 120547606
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid (CID 120547412) is 2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid is CCCCOc1ccc(C(=O)NC(C(=O)O)C2CCCOC2)cc1.
What is the InChIKey of 2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is ISGVYUJIMQXLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-2-3-11-24-15-8-6-13(7-9-15)17(20)19-16(18(21)22)14-5-4-10-23-12-14/h6-9,14,16H,2-5,10-12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid?
2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 335.40 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).