(2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol

C12H19NO3 — CID 70991072

IUPAC(2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol
SMILESCC(N[C@H](CO)[C@H](O)CO)c1ccccc1
InChIInChI=1S/C12H19NO3/c1-9(10-5-3-2-4-6-10)13-11(7-14)12(16)8-15/h2-6,9,11-16H,7-8H2,1H3/t9?,11-,12-/m1/s1
InChIKeyLSUJBNIMKUSMPR-JZXPMDSESA-N
MW225.29 g/mol
LogP0.05
Rot. Bonds6

About (2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol

(2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol (PubChem CID 70991072) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol.

Molecular Properties

Compound Name(2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol
PubChem CID70991072
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol
SMILESCC(N[C@H](CO)[C@H](O)CO)c1ccccc1
InChIInChI=1S/C12H19NO3/c1-9(10-5-3-2-4-6-10)13-11(7-14)12(16)8-15/h2-6,9,11-16H,7-8H2,1H3/t9?,11-,12-/m1/s1
InChIKeyLSUJBNIMKUSMPR-JZXPMDSESA-N
XLogP0.05
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
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

4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol
CID 23585140
(2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol
CID 15984856
3-methyl-2-[1-(4-phenylphenyl)ethylamino]butan-1-ol
CID 79236662
(2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol
CID 14041040
3-hydroxy-2-(1-phenylethylamino)propanoic acid
CID 15922108
(4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine
CID 101057436
2-[1-(4-fluorophenyl)ethylamino]-2-phenylethanol
CID 55158651
3,3-diphenyl-2-(propan-2-ylamino)propan-1-ol
CID 107292892
2-(3-methylbutan-2-ylamino)-1-phenylpropane-1,3-diol
CID 23274552
1,4-bis(1-phenylethylamino)butane-2,3-diol
CID 20833353
1-N,1-N'-bis[(1R)-1-phenylethyl]ethane-1,1-diamine
CID 59070989
(2S)-2-[1-(4-methoxyphenyl)ethylamino]-2-phenylethanol
CID 103784104

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol?
The IUPAC name of (2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol (CID 70991072) is (2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol.
What is the SMILES notation for (2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol?
The canonical SMILES for (2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol is CC(N[C@H](CO)[C@H](O)CO)c1ccccc1.
What is the InChIKey of (2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol?
The InChIKey is LSUJBNIMKUSMPR-JZXPMDSESA-N. The full InChI is InChI=1S/C12H19NO3/c1-9(10-5-3-2-4-6-10)13-11(7-14)12(16)8-15/h2-6,9,11-16H,7-8H2,1H3/t9?,11-,12-/m1/s1.
What are the key properties of (2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol?
(2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol has a molecular weight of 225.29 g/mol, XLogP of 0.05, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol is sourced from PubChem (CID 70991072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).