2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol

C14H21NO6 — CID 146394972

IUPAC2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol
SMILESOC1COC(O)(CN[C@H](Cc2ccccc2)C(O)O)C1O
InChIInChI=1S/C14H21NO6/c16-11-7-21-14(20,12(11)17)8-15-10(13(18)19)6-9-4-2-1-3-5-9/h1-5,10-13,15-20H,6-8H2/t10-,11?,12?,14?/m1/s1
InChIKeyXNWNQZRYDHRLRG-YAJDGLSUSA-N
MW299.32 g/mol
LogP-2.06
Rot. Bonds6

About 2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol

2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol (PubChem CID 146394972) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol.

Molecular Properties

Compound Name2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol
PubChem CID146394972
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol
SMILESOC1COC(O)(CN[C@H](Cc2ccccc2)C(O)O)C1O
InChIInChI=1S/C14H21NO6/c16-11-7-21-14(20,12(11)17)8-15-10(13(18)19)6-9-4-2-1-3-5-9/h1-5,10-13,15-20H,6-8H2/t10-,11?,12?,14?/m1/s1
InChIKeyXNWNQZRYDHRLRG-YAJDGLSUSA-N
XLogP-2.06
TPSA122.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.32
LogP ≤ 5-2.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol with MolForge

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Related Compounds

(2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
CID 102229196
(2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
CID 71316982
(2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid
CID 100966866
(2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid
CID 139581808
(2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid
CID 10871975
(2S,3S,4S,5R)-2-[(dibenzylamino)methyl]oxane-2,3,4,5-tetrol
CID 139067709
(2S)-2-[(2R)-1-phenylpropan-2-yl]oxirane
CID 10487206
1-[(2S)-oxiran-2-yl]-2-phenylethanol
CID 54466399
1-(1,3-dioxolan-2-yl)-2-phenylethanol
CID 10241725
4-(benzylamino)-3-hydroxy-5-phenylpentan-2-one
CID 18716186
(4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid
CID 169440823
[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid
CID 67221524

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol?
The IUPAC name of 2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol (CID 146394972) is 2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol.
What is the SMILES notation for 2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol?
The canonical SMILES for 2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol is OC1COC(O)(CN[C@H](Cc2ccccc2)C(O)O)C1O.
What is the InChIKey of 2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol?
The InChIKey is XNWNQZRYDHRLRG-YAJDGLSUSA-N. The full InChI is InChI=1S/C14H21NO6/c16-11-7-21-14(20,12(11)17)8-15-10(13(18)19)6-9-4-2-1-3-5-9/h1-5,10-13,15-20H,6-8H2/t10-,11?,12?,14?/m1/s1.
What are the key properties of 2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol?
2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol has a molecular weight of 299.32 g/mol, XLogP of -2.06, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol is sourced from PubChem (CID 146394972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).