(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol

C12H19NO3 — CID 15449405

IUPAC(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol
SMILESOCC[C@@H](CO)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C12H19NO3/c14-7-6-11(8-15)13-12(9-16)10-4-2-1-3-5-10/h1-5,11-16H,6-9H2/t11-,12-/m0/s1
InChIKeyPOZHWJQVSWRWBM-RYUDHWBXSA-N
MW225.29 g/mol
LogP0.05
Rot. Bonds7

About (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol

(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol (PubChem CID 15449405) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol.

Molecular Properties

Compound Name(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol
PubChem CID15449405
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol
SMILESOCC[C@@H](CO)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C12H19NO3/c14-7-6-11(8-15)13-12(9-16)10-4-2-1-3-5-10/h1-5,11-16H,6-9H2/t11-,12-/m0/s1
InChIKeyPOZHWJQVSWRWBM-RYUDHWBXSA-N
XLogP0.05
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol
CID 15449406
(2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol
CID 14041040
2-(heptan-4-ylamino)-2-phenylethanol
CID 55160187
(2R)-2-[[(1S)-1-phenylpropyl]amino]butan-1-ol
CID 28723478
(2S)-2-phenyl-2-(1-phenylbutylamino)ethanol
CID 103783978
(2R)-2-phenyl-2-(1-phenylbutan-2-ylamino)ethanol
CID 103788766
2-(hydroxyamino)-2-phenylethanol
CID 12782000
(2S)-2-[(2-methyl-1-phenylpropyl)amino]-2-phenylethanol
CID 107862261
(2R)-2-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]ethanol
CID 10946349
(2R)-2-phenyl-2-[[(1R)-1-phenylprop-2-enyl]amino]ethanol
CID 11032401
ethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate
CID 102303295
3-[(4-hydroxy-1-methoxybutan-2-yl)amino]-3-phenylpropanenitrile
CID 106159929

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol?
The IUPAC name of (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol (CID 15449405) is (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol.
What is the SMILES notation for (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol?
The canonical SMILES for (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol is OCC[C@@H](CO)N[C@@H](CO)c1ccccc1.
What is the InChIKey of (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol?
The InChIKey is POZHWJQVSWRWBM-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H19NO3/c14-7-6-11(8-15)13-12(9-16)10-4-2-1-3-5-10/h1-5,11-16H,6-9H2/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol?
(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol has a molecular weight of 225.29 g/mol, XLogP of 0.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol is sourced from PubChem (CID 15449405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).