(2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-1-phenylpropan-2-amine

C13H19NO6 — CID 14142530

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-1-phenylpropan-2-amine
SMILESC[C@H](N)Cc1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C9H13N.C4H6O6/c1-8(10)7-9-5-3-2-4-6-9;5-1(3(7)8)2(6)4(9)10/h2-6,8H,7,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t8-;1-,2-/m01/s1
InChIKeyKHIBJQODXRPUJC-YIDNRZKSSA-N
MW285.30 g/mol
LogP-0.55
Rot. Bonds5

About (2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-1-phenylpropan-2-amine

(2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-1-phenylpropan-2-amine (PubChem CID 14142530) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-1-phenylpropan-2-amine.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-1-phenylpropan-2-amine
PubChem CID14142530
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-1-phenylpropan-2-amine
SMILESC[C@H](N)Cc1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C9H13N.C4H6O6/c1-8(10)7-9-5-3-2-4-6-9;5-1(3(7)8)2(6)4(9)10/h2-6,8H,7,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t8-;1-,2-/m01/s1
InChIKeyKHIBJQODXRPUJC-YIDNRZKSSA-N
XLogP-0.55
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-1-phenylpropan-2-amine?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-1-phenylpropan-2-amine (CID 14142530) is (2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-1-phenylpropan-2-amine.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-1-phenylpropan-2-amine?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-1-phenylpropan-2-amine is C[C@H](N)Cc1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-1-phenylpropan-2-amine?
The InChIKey is KHIBJQODXRPUJC-YIDNRZKSSA-N. The full InChI is InChI=1S/C9H13N.C4H6O6/c1-8(10)7-9-5-3-2-4-6-9;5-1(3(7)8)2(6)4(9)10/h2-6,8H,7,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t8-;1-,2-/m01/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-1-phenylpropan-2-amine?
(2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-1-phenylpropan-2-amine has a molecular weight of 285.30 g/mol, XLogP of -0.55, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-1-phenylpropan-2-amine is sourced from PubChem (CID 14142530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).