(2S)-2-phenylbutanedioic acid

C20H20O8 — CID 139065900

IUPAC(2S)-2-phenylbutanedioic acid
SMILESO=C(O)C[C@H](C(=O)O)c1ccccc1.O=C(O)C[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/2C10H10O4/c2*11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h2*1-5,8H,6H2,(H,11,12)(H,13,14)/t2*8-/m00/s1
InChIKeyTWXYOBGAVRYWRI-GRHHLOCNSA-N
MW388.37 g/mol
LogP2.66
Rot. Bonds8

About (2S)-2-phenylbutanedioic acid

(2S)-2-phenylbutanedioic acid (PubChem CID 139065900) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is (2S)-2-phenylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-phenylbutanedioic acid
PubChem CID139065900
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name(2S)-2-phenylbutanedioic acid
SMILESO=C(O)C[C@H](C(=O)O)c1ccccc1.O=C(O)C[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/2C10H10O4/c2*11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h2*1-5,8H,6H2,(H,11,12)(H,13,14)/t2*8-/m00/s1
InChIKeyTWXYOBGAVRYWRI-GRHHLOCNSA-N
XLogP2.66
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenylbutanedioic acid?
The IUPAC name of (2S)-2-phenylbutanedioic acid (CID 139065900) is (2S)-2-phenylbutanedioic acid.
What is the SMILES notation for (2S)-2-phenylbutanedioic acid?
The canonical SMILES for (2S)-2-phenylbutanedioic acid is O=C(O)C[C@H](C(=O)O)c1ccccc1.O=C(O)C[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-phenylbutanedioic acid?
The InChIKey is TWXYOBGAVRYWRI-GRHHLOCNSA-N. The full InChI is InChI=1S/2C10H10O4/c2*11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h2*1-5,8H,6H2,(H,11,12)(H,13,14)/t2*8-/m00/s1.
What are the key properties of (2S)-2-phenylbutanedioic acid?
(2S)-2-phenylbutanedioic acid has a molecular weight of 388.37 g/mol, XLogP of 2.66, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenylbutanedioic acid is sourced from PubChem (CID 139065900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).