4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid

C16H25NO3 — CID 82312568

IUPAC4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid
SMILESCCC(NCCCC(=O)O)C(O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H25NO3/c1-4-14(17-9-5-6-15(18)19)16(20)13-8-7-11(2)12(3)10-13/h7-8,10,14,16-17,20H,4-6,9H2,1-3H3,(H,18,19)
InChIKeyYUCQNLKEOIGDCX-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.57
Rot. Bonds8

About 4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid

4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid (PubChem CID 82312568) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid
PubChem CID82312568
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid
SMILESCCC(NCCCC(=O)O)C(O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H25NO3/c1-4-14(17-9-5-6-15(18)19)16(20)13-8-7-11(2)12(3)10-13/h7-8,10,14,16-17,20H,4-6,9H2,1-3H3,(H,18,19)
InChIKeyYUCQNLKEOIGDCX-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid
CID 82312389
3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid
CID 82347592
4-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid
CID 82314515
4-(2-methylpentan-3-ylamino)butanoic acid
CID 60782798
4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
CID 122017520
2-(ethylamino)-1-(4-fluoro-3-methylphenyl)butan-1-ol
CID 82315086
2-(butylamino)-1-naphthalen-2-ylbutan-1-ol
CID 82313363
2-(butan-2-ylamino)-1-(3,4-dimethylphenyl)propan-1-ol
CID 82312487
4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid
CID 82312226
methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate
CID 82347627
4-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid
CID 82313224
4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid
CID 82314024

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid (CID 82312568) is 4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid is CCC(NCCCC(=O)O)C(O)c1ccc(C)c(C)c1.
What is the InChIKey of 4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid?
The InChIKey is YUCQNLKEOIGDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-14(17-9-5-6-15(18)19)16(20)13-8-7-11(2)12(3)10-13/h7-8,10,14,16-17,20H,4-6,9H2,1-3H3,(H,18,19).
What are the key properties of 4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid?
4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid is sourced from PubChem (CID 82312568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).