5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid

C16H25NO3 — CID 82347753

IUPAC5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid
SMILESCCc1ccc(C(O)C(CCC(=O)O)NC(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-4-12-5-7-13(8-6-12)16(20)14(17-11(2)3)9-10-15(18)19/h5-8,11,14,16-17,20H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyXWQYMIOCGHHTMC-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.51
Rot. Bonds8

About 5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid

5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid (PubChem CID 82347753) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid
PubChem CID82347753
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid
SMILESCCc1ccc(C(O)C(CCC(=O)O)NC(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-4-12-5-7-13(8-6-12)16(20)14(17-11(2)3)9-10-15(18)19/h5-8,11,14,16-17,20H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyXWQYMIOCGHHTMC-UHFFFAOYSA-N
XLogP2.51
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-chlorophenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid
CID 82347917
4-(ethylamino)-5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 82349333
4-(4-ethylphenyl)-4-(methylamino)butanoic acid
CID 112517844
methyl 5-(4-ethylphenyl)-5-hydroxy-4-(methylamino)pentanoate
CID 82347788
2-(4-ethylphenyl)-2-(propan-2-ylamino)acetic acid
CID 43754325
(1R,2S)-1,2-bis(4-ethylphenyl)ethane-1,2-diol
CID 131850770
5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid
CID 82348185
3-[1-(4-ethylphenyl)propylamino]propanoic acid
CID 43310130
4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid
CID 112519048
5-hydroxy-4-(methylamino)-5-(4-propoxyphenyl)pentanoic acid
CID 82348478
1-(4-butan-2-ylphenyl)-2-(propan-2-ylamino)butan-1-ol
CID 82315949
5-[1-(4-ethylphenyl)ethylamino]-5-oxopentanoic acid
CID 60662045

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid (CID 82347753) is 5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid is CCc1ccc(C(O)C(CCC(=O)O)NC(C)C)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid?
The InChIKey is XWQYMIOCGHHTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-12-5-7-13(8-6-12)16(20)14(17-11(2)3)9-10-15(18)19/h5-8,11,14,16-17,20H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid?
5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 82347753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).