(2R,3R)-2-amino-3-phenylmethoxybutanedioic acid;(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid

C22H26N2O10 — CID 90479771

IUPAC(2R,3R)-2-amino-3-phenylmethoxybutanedioic acid;(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid
SMILESN[C@@H](C(=O)O)[C@@H](OCc1ccccc1)C(=O)O.N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/2C11H13NO5/c2*12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h2*1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t2*8-,9-/m10/s1
InChIKeyCSEZCYBVEGIYNG-MFBWXLJUSA-N
MW478.45 g/mol
LogP0.14
Rot. Bonds12

About (2R,3R)-2-amino-3-phenylmethoxybutanedioic acid;(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid

(2R,3R)-2-amino-3-phenylmethoxybutanedioic acid;(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid (PubChem CID 90479771) has the molecular formula C22H26N2O10 and a molecular weight of 478.45 g/mol. Its IUPAC name is (2R,3R)-2-amino-3-phenylmethoxybutanedioic acid;(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2-amino-3-phenylmethoxybutanedioic acid;(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid
PubChem CID90479771
Molecular FormulaC22H26N2O10
Molecular Weight478.45 g/mol
Exact Mass478.16
IUPAC Name(2R,3R)-2-amino-3-phenylmethoxybutanedioic acid;(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid
SMILESN[C@@H](C(=O)O)[C@@H](OCc1ccccc1)C(=O)O.N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/2C11H13NO5/c2*12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h2*1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t2*8-,9-/m10/s1
InChIKeyCSEZCYBVEGIYNG-MFBWXLJUSA-N
XLogP0.14
TPSA219.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 50.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-amino-3-phenylmethoxybutanedioic acid;(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid?
The IUPAC name of (2R,3R)-2-amino-3-phenylmethoxybutanedioic acid;(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid (CID 90479771) is (2R,3R)-2-amino-3-phenylmethoxybutanedioic acid;(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid.
What is the SMILES notation for (2R,3R)-2-amino-3-phenylmethoxybutanedioic acid;(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid?
The canonical SMILES for (2R,3R)-2-amino-3-phenylmethoxybutanedioic acid;(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid is N[C@@H](C(=O)O)[C@@H](OCc1ccccc1)C(=O)O.N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R,3R)-2-amino-3-phenylmethoxybutanedioic acid;(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid?
The InChIKey is CSEZCYBVEGIYNG-MFBWXLJUSA-N. The full InChI is InChI=1S/2C11H13NO5/c2*12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h2*1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t2*8-,9-/m10/s1.
What are the key properties of (2R,3R)-2-amino-3-phenylmethoxybutanedioic acid;(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid?
(2R,3R)-2-amino-3-phenylmethoxybutanedioic acid;(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid has a molecular weight of 478.45 g/mol, XLogP of 0.14, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-amino-3-phenylmethoxybutanedioic acid;(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid is sourced from PubChem (CID 90479771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).