2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid

C19H27NO4 — CID 120548583

IUPAC2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid
SMILESCc1ccc(CCCCC(=O)NC(C(=O)O)C2CCCOC2)cc1
InChIInChI=1S/C19H27NO4/c1-14-8-10-15(11-9-14)5-2-3-7-17(21)20-18(19(22)23)16-6-4-12-24-13-16/h8-11,16,18H,2-7,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyYEKIYVQUZWCAFO-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.70
Rot. Bonds8

About 2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid

2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid (PubChem CID 120548583) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid
PubChem CID120548583
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid
SMILESCc1ccc(CCCCC(=O)NC(C(=O)O)C2CCCOC2)cc1
InChIInChI=1S/C19H27NO4/c1-14-8-10-15(11-9-14)5-2-3-7-17(21)20-18(19(22)23)16-6-4-12-24-13-16/h8-11,16,18H,2-7,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyYEKIYVQUZWCAFO-UHFFFAOYSA-N
XLogP2.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-methylphenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547601
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid
CID 120547959
2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid
CID 120549003
2-(oxan-3-yl)-2-[[(E)-5-phenylpent-4-enoyl]amino]acetic acid
CID 120548857
2-[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547720
2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid
CID 120547768
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547485
2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid
CID 120547636
2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid
CID 120549036
2-(oxan-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]acetic acid
CID 120547869

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid (CID 120548583) is 2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid is Cc1ccc(CCCCC(=O)NC(C(=O)O)C2CCCOC2)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid?
The InChIKey is YEKIYVQUZWCAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14-8-10-15(11-9-14)5-2-3-7-17(21)20-18(19(22)23)16-6-4-12-24-13-16/h8-11,16,18H,2-7,12-13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid?
2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid has a molecular weight of 333.43 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).