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

C20H27NO4 — CID 120548745

IUPAC2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H27NO4/c22-19(21-18(20(23)24)17-7-4-12-25-13-17)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h8-11,14,17-18H,1-7,12-13H2,(H,21,22)(H,23,24)
InChIKeyZDFROBUCTNIWSV-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.34
Rot. Bonds5

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

2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120548745) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
PubChem CID120548745
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H27NO4/c22-19(21-18(20(23)24)17-7-4-12-25-13-17)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h8-11,14,17-18H,1-7,12-13H2,(H,21,22)(H,23,24)
InChIKeyZDFROBUCTNIWSV-UHFFFAOYSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129469945
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547769
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
2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547412
2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120549072
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547872
2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid
CID 120547420
2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548414
2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547637
2-[(6-methoxypyridine-3-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547837

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid (CID 120548745) is 2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid is O=C(NC(C(=O)O)C1CCCOC1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is ZDFROBUCTNIWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c22-19(21-18(20(23)24)17-7-4-12-25-13-17)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h8-11,14,17-18H,1-7,12-13H2,(H,21,22)(H,23,24).
What are the key properties of 2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid?
2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 345.44 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).