4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid

C16H25NO4 — CID 82349563

IUPAC4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
SMILESCCC(CO)NC(CC(=O)O)C(O)c1cc(C)ccc1C
InChIInChI=1S/C16H25NO4/c1-4-12(9-18)17-14(8-15(19)20)16(21)13-7-10(2)5-6-11(13)3/h5-7,12,14,16-18,21H,4,8-9H2,1-3H3,(H,19,20)
InChIKeyMFCMNIVWFSBDTC-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.54
Rot. Bonds8

About 4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid

4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid (PubChem CID 82349563) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
PubChem CID82349563
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
SMILESCCC(CO)NC(CC(=O)O)C(O)c1cc(C)ccc1C
InChIInChI=1S/C16H25NO4/c1-4-12(9-18)17-14(8-15(19)20)16(21)13-7-10(2)5-6-11(13)3/h5-7,12,14,16-18,21H,4,8-9H2,1-3H3,(H,19,20)
InChIKeyMFCMNIVWFSBDTC-UHFFFAOYSA-N
XLogP1.54
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
CID 82349733
3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid
CID 82349551
4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid
CID 82349047
1-(2,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 61088457
2-(2,5-dimethylphenyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103920089
methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate
CID 62395439
5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid
CID 82349627
methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate
CID 82349613
4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-hydroxypentanoic acid
CID 82349635
methyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate
CID 82349758
ethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate
CID 45097761
2-(butan-2-ylamino)-2-(2,5-dimethylphenyl)acetic acid
CID 54977951

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid?
The IUPAC name of 4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid (CID 82349563) is 4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid?
The canonical SMILES for 4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid is CCC(CO)NC(CC(=O)O)C(O)c1cc(C)ccc1C.
What is the InChIKey of 4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid?
The InChIKey is MFCMNIVWFSBDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-12(9-18)17-14(8-15(19)20)16(21)13-7-10(2)5-6-11(13)3/h5-7,12,14,16-18,21H,4,8-9H2,1-3H3,(H,19,20).
What are the key properties of 4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid?
4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid has a molecular weight of 295.38 g/mol, XLogP of 1.54, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid is sourced from PubChem (CID 82349563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).