5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid

C17H27NO3 — CID 82349627

IUPAC5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid
SMILESCc1ccc(C)c(C(O)C(CCC(=O)O)NCC(C)C)c1
InChIInChI=1S/C17H27NO3/c1-11(2)10-18-15(7-8-16(19)20)17(21)14-9-12(3)5-6-13(14)4/h5-6,9,11,15,17-18,21H,7-8,10H2,1-4H3,(H,19,20)
InChIKeyHHYJTCGDHGDUMD-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.82
Rot. Bonds8

About 5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid

5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid (PubChem CID 82349627) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid
PubChem CID82349627
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid
SMILESCc1ccc(C)c(C(O)C(CCC(=O)O)NCC(C)C)c1
InChIInChI=1S/C17H27NO3/c1-11(2)10-18-15(7-8-16(19)20)17(21)14-9-12(3)5-6-13(14)4/h5-6,9,11,15,17-18,21H,7-8,10H2,1-4H3,(H,19,20)
InChIKeyHHYJTCGDHGDUMD-UHFFFAOYSA-N
XLogP2.82
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-hydroxypentanoic acid
CID 82349635
4-amino-5-[1-(2,5-dimethylphenyl)ethylamino]-5-oxopentanoic acid
CID 64887951
3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid
CID 82349551
1-(2,4-dimethylphenyl)-2-(2-methylpropylamino)propan-1-ol
CID 82313439
4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
CID 82349563
5-(2,5-dimethylphenyl)-5-(methylamino)pentanoic acid
CID 116953082
3-[1-(2,5-dimethylphenyl)ethylamino]propanamide
CID 43398362
3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid
CID 43322308
4-(2,5-dimethylphenyl)-4-hydroxybutanamide
CID 82112992
1-(2,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 61088457
methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate
CID 62395439
5-[(2,5-dimethylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122672

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid?
The IUPAC name of 5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid (CID 82349627) is 5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid.
What is the SMILES notation for 5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid?
The canonical SMILES for 5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid is Cc1ccc(C)c(C(O)C(CCC(=O)O)NCC(C)C)c1.
What is the InChIKey of 5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid?
The InChIKey is HHYJTCGDHGDUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-11(2)10-18-15(7-8-16(19)20)17(21)14-9-12(3)5-6-13(14)4/h5-6,9,11,15,17-18,21H,7-8,10H2,1-4H3,(H,19,20).
What are the key properties of 5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid?
5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid has a molecular weight of 293.41 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid is sourced from PubChem (CID 82349627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).