3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid

C12H17NO4 — CID 103238121

IUPAC3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid
SMILESO=C(O)CC(O)CNCC(O)c1ccccc1
InChIInChI=1S/C12H17NO4/c14-10(6-12(16)17)7-13-8-11(15)9-4-2-1-3-5-9/h1-5,10-11,13-15H,6-8H2,(H,16,17)
InChIKeyOSJPPCLOYMGKGS-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.15
Rot. Bonds7

About 3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid

3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid (PubChem CID 103238121) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid
PubChem CID103238121
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid
SMILESO=C(O)CC(O)CNCC(O)c1ccccc1
InChIInChI=1S/C12H17NO4/c14-10(6-12(16)17)7-13-8-11(15)9-4-2-1-3-5-9/h1-5,10-11,13-15H,6-8H2,(H,16,17)
InChIKeyOSJPPCLOYMGKGS-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

(1R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1-phenylethanol
CID 902475
2-(2-methylpropylamino)-1-phenylethanol
CID 3939463
1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid
CID 87095458
3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid
CID 174644675
(1R)-1-phenyl-2-(2-phenylpropylamino)ethanol
CID 67763390
1-phenyl-2-(2-phenylpropylamino)ethanol
CID 17158257
1-(diethylamino)-3-[(2-hydroxy-2-phenylethyl)amino]propan-2-ol
CID 60710601
(1S)-2-(ethylamino)-1-phenylethanol
CID 38989247
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid
CID 23352610
1,1,1-trifluoro-3-[(2-hydroxy-2-phenylethyl)amino]propan-2-ol
CID 63901679
4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid
CID 115123124

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid (CID 103238121) is 3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid is O=C(O)CC(O)CNCC(O)c1ccccc1.
What is the InChIKey of 3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid?
The InChIKey is OSJPPCLOYMGKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-10(6-12(16)17)7-13-8-11(15)9-4-2-1-3-5-9/h1-5,10-11,13-15H,6-8H2,(H,16,17).
What are the key properties of 3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid?
3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic 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 3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid is sourced from PubChem (CID 103238121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).