3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid

C14H20N2O4 — CID 82314646

IUPAC3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid
SMILESCC(=O)Nc1ccc(C(O)C(C)NCCC(=O)O)cc1
InChIInChI=1S/C14H20N2O4/c1-9(15-8-7-13(18)19)14(20)11-3-5-12(6-4-11)16-10(2)17/h3-6,9,14-15,20H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVYDJTDAKSCAPLA-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.13
Rot. Bonds7

About 3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid

3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid (PubChem CID 82314646) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid
PubChem CID82314646
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid
SMILESCC(=O)Nc1ccc(C(O)C(C)NCCC(=O)O)cc1
InChIInChI=1S/C14H20N2O4/c1-9(15-8-7-13(18)19)14(20)11-3-5-12(6-4-11)16-10(2)17/h3-6,9,14-15,20H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVYDJTDAKSCAPLA-UHFFFAOYSA-N
XLogP1.13
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-hydroxy-1-phenylpropan-2-yl)amino]propanoic acid
CID 4299373
(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid
CID 95997401
N-[4-[2-(tert-butylamino)-1-hydroxypropyl]phenyl]acetamide
CID 82314635
2-[[1-(4-acetamidophenyl)-1-hydroxybutan-2-yl]amino]acetic acid
CID 82314656
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-phenylpropan-1-one
CID 122190791
4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348713
4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid
CID 82314024
N-[4-[1-hydroxy-2-(2-methoxyethylamino)propyl]phenyl]propanamide
CID 82315404
2-[[2-(4-acetamidophenyl)-2-hydroxyethyl]amino]acetic acid
CID 82314595
3,3-bis(4-acetamidophenyl)propanoic acid
CID 20632812
N-[3-[[1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]propyl]acetamide
CID 82312351
N-[4-[2-[2-(4-acetamidophenyl)-2-hydroxyethyl]sulfonyl-1-hydroxyethyl]phenyl]acetamide
CID 86739754

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid (CID 82314646) is 3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid is CC(=O)Nc1ccc(C(O)C(C)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid?
The InChIKey is VYDJTDAKSCAPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(15-8-7-13(18)19)14(20)11-3-5-12(6-4-11)16-10(2)17/h3-6,9,14-15,20H,7-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid?
3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.13, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 82314646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).