2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid

C11H11ClO6 — CID 142633010

IUPAC2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)(Cl)C(O)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H11ClO6/c12-11(18,9(15)16)10(17,8(13)14)6-7-4-2-1-3-5-7/h1-5,17-18H,6H2,(H,13,14)(H,15,16)
InChIKeySMHJABQBHYANBJ-UHFFFAOYSA-N
MW274.66 g/mol
LogP0.06
Rot. Bonds5

About 2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid

2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid (PubChem CID 142633010) has the molecular formula C11H11ClO6 and a molecular weight of 274.66 g/mol. Its IUPAC name is 2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid
PubChem CID142633010
Molecular FormulaC11H11ClO6
Molecular Weight274.66 g/mol
Exact Mass274.02
IUPAC Name2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)(Cl)C(O)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H11ClO6/c12-11(18,9(15)16)10(17,8(13)14)6-7-4-2-1-3-5-7/h1-5,17-18H,6H2,(H,13,14)(H,15,16)
InChIKeySMHJABQBHYANBJ-UHFFFAOYSA-N
XLogP0.06
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-chloro-3-phenylpropanoic acid
CID 21116120
2,2-dichloro-3-phenylpropanamide
CID 21425793
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
2-benzyl-2-hydroxybutanoic acid
CID 22013212
(2R)-2-(diaminoamino)-2-hydroxy-3-phenylpropanoic acid
CID 66992934
(1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate
CID 175549972
2-benzyl-2-hydroxybut-3-enoic acid
CID 101385573
4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one
CID 15444576
2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one
CID 139716581
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
(2R)-2-amino-2-fluoro-3-phenylpropanoic acid
CID 54456970

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid (CID 142633010) is 2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid is O=C(O)C(O)(Cl)C(O)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid?
The InChIKey is SMHJABQBHYANBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO6/c12-11(18,9(15)16)10(17,8(13)14)6-7-4-2-1-3-5-7/h1-5,17-18H,6H2,(H,13,14)(H,15,16).
What are the key properties of 2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid?
2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid has a molecular weight of 274.66 g/mol, XLogP of 0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 142633010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).