(2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate

C11H10O5-2 — CID 6945466

IUPAC(2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate
SMILESO=C([O-])C[C@@H](C(=O)[O-])[C@H](O)c1ccccc1
InChIInChI=1S/C11H12O5/c12-9(13)6-8(11(15)16)10(14)7-4-2-1-3-5-7/h1-5,8,10,14H,6H2,(H,12,13)(H,15,16)/p-2/t8-,10-/m1/s1
InChIKeyPEMSVVZWLJFHRI-PSASIEDQSA-L
MW222.20 g/mol
LogP-1.77
Rot. Bonds5

About (2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate

(2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate (PubChem CID 6945466) has the molecular formula C11H10O5-2 and a molecular weight of 222.20 g/mol. Its IUPAC name is (2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate.

Molecular Properties

Compound Name(2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate
PubChem CID6945466
Molecular FormulaC11H10O5-2
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name(2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate
SMILESO=C([O-])C[C@@H](C(=O)[O-])[C@H](O)c1ccccc1
InChIInChI=1S/C11H12O5/c12-9(13)6-8(11(15)16)10(14)7-4-2-1-3-5-7/h1-5,8,10,14H,6H2,(H,12,13)(H,15,16)/p-2/t8-,10-/m1/s1
InChIKeyPEMSVVZWLJFHRI-PSASIEDQSA-L
XLogP-1.77
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-1.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-phenylbutanoate
CID 6950118
sodium 3-amino-3-phenylpropanoate
CID 67838286
(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate
CID 5459771
(2S,3R)-2-azaniumyl-3-phenylpentanedioate
CID 7086103
4-oxo-3-phenylpentanoate
CID 78435368
1,2-diphenylethane-1,2-diol
CID 159073808
3-phenyl-3-triphenylphosphaniumylpropanoate
CID 11189067
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
potassium (3S)-3-cyano-3-phenylpropanoate
CID 44817960
3-hydroxy-4-phenylsulfanylbutanoate
CID 22646094
3,4-dihydroxy-4-phenylbutanamide
CID 171898569

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate?
The IUPAC name of (2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate (CID 6945466) is (2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate.
What is the SMILES notation for (2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate?
The canonical SMILES for (2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate is O=C([O-])C[C@@H](C(=O)[O-])[C@H](O)c1ccccc1.
What is the InChIKey of (2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate?
The InChIKey is PEMSVVZWLJFHRI-PSASIEDQSA-L. The full InChI is InChI=1S/C11H12O5/c12-9(13)6-8(11(15)16)10(14)7-4-2-1-3-5-7/h1-5,8,10,14H,6H2,(H,12,13)(H,15,16)/p-2/t8-,10-/m1/s1.
What are the key properties of (2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate?
(2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate has a molecular weight of 222.20 g/mol, XLogP of -1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate is sourced from PubChem (CID 6945466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).