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

C11H13NO5 — CID 5311218

IUPAC(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid
SMILESN[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKeyBYOBCYXURWDEDS-IUCAKERBSA-N
MW239.23 g/mol
LogP0.07
Rot. Bonds6

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

(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid (PubChem CID 5311218) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-phenylmethoxybutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid
PubChem CID5311218
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid
SMILESN[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKeyBYOBCYXURWDEDS-IUCAKERBSA-N
XLogP0.07
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-amino-3-phenylmethoxybutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-phenylmethoxybutanedioic acid?
The IUPAC name of (2S,3S)-2-amino-3-phenylmethoxybutanedioic acid (CID 5311218) is (2S,3S)-2-amino-3-phenylmethoxybutanedioic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-phenylmethoxybutanedioic acid?
The canonical SMILES for (2S,3S)-2-amino-3-phenylmethoxybutanedioic acid is N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-phenylmethoxybutanedioic acid?
The InChIKey is BYOBCYXURWDEDS-IUCAKERBSA-N. The full InChI is InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-phenylmethoxybutanedioic acid?
(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid has a molecular weight of 239.23 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-phenylmethoxybutanedioic acid is sourced from PubChem (CID 5311218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).