4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid

C13H18N2O4 — CID 82348713

IUPAC4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid
SMILESCNC(CC(=O)O)C(O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C13H18N2O4/c1-8(16)15-10-5-3-9(4-6-10)13(19)11(14-2)7-12(17)18/h3-6,11,13-14,19H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUKTBJTUJBISWLT-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.74
Rot. Bonds6

About 4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid

4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid (PubChem CID 82348713) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid
PubChem CID82348713
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid
SMILESCNC(CC(=O)O)C(O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C13H18N2O4/c1-8(16)15-10-5-3-9(4-6-10)13(19)11(14-2)7-12(17)18/h3-6,11,13-14,19H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUKTBJTUJBISWLT-UHFFFAOYSA-N
XLogP0.74
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid
CID 95997401
3,3-bis(4-acetamidophenyl)propanoic acid
CID 20632812
2-[[1-(4-acetamidophenyl)-1-hydroxybutan-2-yl]amino]acetic acid
CID 82314656
4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid
CID 82348116
4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348516
N-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetamide
CID 171862528
3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid
CID 171877416
3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid
CID 82314646
2-[[2-(4-acetamidophenyl)-2-hydroxyethyl]amino]acetic acid
CID 82314595
methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate
CID 82348721
4-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348568
3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347443

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid?
The IUPAC name of 4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid (CID 82348713) is 4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid.
What is the SMILES notation for 4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid?
The canonical SMILES for 4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid is CNC(CC(=O)O)C(O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of 4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid?
The InChIKey is UKTBJTUJBISWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(16)15-10-5-3-9(4-6-10)13(19)11(14-2)7-12(17)18/h3-6,11,13-14,19H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid?
4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid is sourced from PubChem (CID 82348713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).