5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid

C16H25NO3 — CID 82348185

IUPAC5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid
SMILESCNC(CCC(=O)O)C(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-16(2,3)12-7-5-11(6-8-12)15(20)13(17-4)9-10-14(18)19/h5-8,13,15,17,20H,9-10H2,1-4H3,(H,18,19)
InChIKeyLGKKZTYPXASHRW-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.47
Rot. Bonds6

About 5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid

5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid (PubChem CID 82348185) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid
PubChem CID82348185
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid
SMILESCNC(CCC(=O)O)C(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-16(2,3)12-7-5-11(6-8-12)15(20)13(17-4)9-10-14(18)19/h5-8,13,15,17,20H,9-10H2,1-4H3,(H,18,19)
InChIKeyLGKKZTYPXASHRW-UHFFFAOYSA-N
XLogP2.47
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-hydroxy-4-(methylamino)-5-(4-propoxyphenyl)pentanoic acid
CID 82348478
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
5-amino-4-(4-tert-butylphenyl)pentanoic acid
CID 112518671
methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate
CID 82347944
5-(4-chlorophenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid
CID 82347917
1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
CID 21199328
5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid
CID 82347753
4-(ethylamino)-5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 82349333
4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348713
4-(4-tert-butylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65298089
2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid
CID 21019854
4-(4-ethylphenyl)-4-(methylamino)butanoic acid
CID 112517844

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid?
The IUPAC name of 5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid (CID 82348185) is 5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid is CNC(CCC(=O)O)C(O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid?
The InChIKey is LGKKZTYPXASHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(2,3)12-7-5-11(6-8-12)15(20)13(17-4)9-10-14(18)19/h5-8,13,15,17,20H,9-10H2,1-4H3,(H,18,19).
What are the key properties of 5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid?
5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid is sourced from PubChem (CID 82348185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).