4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid

C12H17NO4 — CID 82347220

IUPAC4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid
SMILESO=C(O)CC(NCCO)C(O)c1ccccc1
InChIInChI=1S/C12H17NO4/c14-7-6-13-10(8-11(15)16)12(17)9-4-2-1-3-5-9/h1-5,10,12-14,17H,6-8H2,(H,15,16)
InChIKeyYXKOPERGZMAPQT-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.15
Rot. Bonds7

About 4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid

4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid (PubChem CID 82347220) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid
PubChem CID82347220
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid
SMILESO=C(O)CC(NCCO)C(O)c1ccccc1
InChIInChI=1S/C12H17NO4/c14-7-6-13-10(8-11(15)16)12(17)9-4-2-1-3-5-9/h1-5,10,12-14,17H,6-8H2,(H,15,16)
InChIKeyYXKOPERGZMAPQT-UHFFFAOYSA-N
XLogP0.15
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid
CID 82349514
4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid
CID 82347436
4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid
CID 82347951
4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid
CID 82349399
N-(1,3-dihydroxy-1-phenylpropan-2-yl)acetamide
CID 11735943
methyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate
CID 82347295
3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347443
2-[[(1S,2S)-2-hydroxy-1,2-diphenylethyl]amino]acetic acid
CID 14093660
4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid
CID 82348304
3-[(2-hydroxy-1,2-diphenylethyl)amino]propan-1-ol
CID 14391185
4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid
CID 82347440
2,2-dichloro-N-(1,3-dihydroxy-1-phenylpropan-2-yl)acetamide;hydrochloride
CID 172835008

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid?
The IUPAC name of 4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid (CID 82347220) is 4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid?
The canonical SMILES for 4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid is O=C(O)CC(NCCO)C(O)c1ccccc1.
What is the InChIKey of 4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid?
The InChIKey is YXKOPERGZMAPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-7-6-13-10(8-11(15)16)12(17)9-4-2-1-3-5-9/h1-5,10,12-14,17H,6-8H2,(H,15,16).
What are the key properties of 4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid?
4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 82347220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).