(2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid

C15H21NO7 — CID 71316982

IUPAC(2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21NO7/c17-11-7-23-15(22,13(19)12(11)18)8-16-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10-13,16-19,22H,6-8H2,(H,20,21)/t10-,11-,12-,13+,15?/m1/s1
InChIKeyCPXVOVGNKRERLG-PSSVGPPCSA-N
MW327.33 g/mol
LogP-1.93
Rot. Bonds6

About (2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid

(2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid (PubChem CID 71316982) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is (2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
PubChem CID71316982
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21NO7/c17-11-7-23-15(22,13(19)12(11)18)8-16-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10-13,16-19,22H,6-8H2,(H,20,21)/t10-,11-,12-,13+,15?/m1/s1
InChIKeyCPXVOVGNKRERLG-PSSVGPPCSA-N
XLogP-1.93
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.33
LogP ≤ 5-1.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid 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
2-[[[(2R)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-2,3,4-triol
CID 146394972
(2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid
CID 10871975
(2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid
CID 100966866
(4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid
CID 169440823
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
CID 139088476
(4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71751872
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid
CID 145089599
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383

Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid?
The IUPAC name of (2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid (CID 71316982) is (2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid?
The canonical SMILES for (2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid is O=C(O)[C@@H](Cc1ccccc1)NCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid?
The InChIKey is CPXVOVGNKRERLG-PSSVGPPCSA-N. The full InChI is InChI=1S/C15H21NO7/c17-11-7-23-15(22,13(19)12(11)18)8-16-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10-13,16-19,22H,6-8H2,(H,20,21)/t10-,11-,12-,13+,15?/m1/s1.
What are the key properties of (2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid?
(2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid has a molecular weight of 327.33 g/mol, XLogP of -1.93, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 71316982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).