(2S)-2-(Phenylmethyl)butanedioic acid

C11H12O4CAS 3972-36-9208.21 g/mol

Open in Covalent MOL file
OHOOHO
Carboxylic acid

Properties

Molecular formula
C11H12O4
Molar mass
208.21 g/mol
Exact mass
208.0736 Da
Melting point
163–164 °C
logP
1.40Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
3972-36-9
SMILES
O=C(O)C[C@H](Cc1ccccc1)C(=O)O
InChIKey
GTOFKXZQQDSVFH-VIFPVBQESA-N
InChI
InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • Butanedioic acid, 2-(phenylmethyl)-, (2S)-
  • Butanedioic acid, (phenylmethyl)-, (S)-
  • Butanedioic acid, (phenylmethyl)-, (2S)-
  • 2(S)-Benzyl-3-carboxypropionic acid
  • (-)-Benzylsuccinic acid
  • (S)-Benzylsuccinic acid
  • (S)-2-Benzylsuccinic acid
  • L-(-)-Benzylsuccinic acid
  • (2S)-2-Benzylbutanedioic acid

Work with (2S)-2-(Phenylmethyl)butanedioic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Benzylsuccinic acid36092-42-9Stereo not defined Benzylsuccinic acid884-33-3Stereo not defined

Similar compounds

β-Aminobenzenebutanoic acid15099-85-161 % similar Benzylmalonic acid616-75-159 % similar Propane-1,2,3-tricarboxylic acid99-14-958 % similar (+)-Phenylsuccinic acid4036-30-057 % similar (R)-(-)-Phenylsuccinic acid46292-93-757 % similar Phenylsuccinic acid635-51-857 % similar (S)-3-Amino-4-phenylbutyric acid hydrochloride138165-77-256 % similar (3R)-3-Amino-4-phenylbutanoic acid hydrochloride145149-50-456 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl caffeate102-37-4 3-(2,5-Dimethoxyphenyl)-2-propenoic acid10538-51-9 Methyl (2R,3S)-3-(4-methoxyphenyl)-2-oxiranecarboxylate105560-93-8 3,4-Dimethoxycinnamic acid14737-89-4 2',5'-Dimethoxycinnamic acid161282-95-7 6,7-Dimethoxy-1,4-dihydro-3H-isochromen-3-one16135-41-4 (2E)-3-(2,4-Dimethoxyphenyl)-2-propenoic acid16909-09-4 3-(3,5-Dimethoxyphenyl)-2-propenoic acid16909-11-8

Elsewhere

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